smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C\COC(=O)CC(=O)O 67913428 APZDDWSEXQOLKA-OTWXBXJLSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O 70708573 QBILRDAMJUPXCX-CPIIKFMBSA-N 534.646 1.779 30 40 KDEB biogenic O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1 8809801 BSWHHDFEBLKULZ-PXLXIMEGSA-N 520.524 1.807 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CC(C)C)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245241517 HICQIXWTNSAUJU-ASIZNWDLSA-N 561.588 1.374 30 40 KDEB NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 71328689 VFDYLVPNVMHPJL-OALUTQOASA-N 505.666 1.122 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O 118921727 UOWIGSMAWPYABZ-FLYTXQETSA-N 577.627 1.157 30 40 KDEB COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1OCc1ccccc1 97959084 DKTLXRGFGHOKLO-XRHBFBKZSA-N 521.534 1.054 30 40 KDEB biogenic CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=C(C(C)=O)C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496328 BPTAOHLPWUOFGS-FMTGGWRCSA-N 534.514 1.710 30 40 KDEB CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O 12273828 SVCRHNYLPHXOJS-WSZSTFCWSA-N 507.568 1.293 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](C)C(=O)O 118919030 IDJSATHWBOPJSV-RDWUJMMTSA-N 632.751 1.843 30 40 KDEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 20391937 CSOHQXJAACXJLK-VWLOTQADSA-N 512.588 1.207 30 40 KDEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 104214155 ZVRONVSXWSZLRU-AYWGPLOBSA-N 513.616 1.999 30 40 KDEB C[C@H](CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@H]3[C@@H](O)C[C@H]4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C 253532286 RCDRNOBFNNSZNW-BXQJTOLRSA-N 766.966 1.577 30 40 KDEB biogenic,in-vitro C=CCN1C(=O)NC(=O)[C@@](Cc2ccc3c(c2)OCO3)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 217377290 NZNQLCQHUFXWBR-DSNGTPCMSA-N 504.543 1.490 30 40 KDEB CCc1ccc(OC[C@@H](O)Cn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 8387157 HGFMDSFGZGWQGH-HNNXBMFYSA-N 503.519 1.194 30 40 KDEB CCOC(=O)[C@]1(C)C(C(=O)C(=O)NCCN2CCNCC2)=C(Nc2ccccc2)C(=O)N1c1ccccc1 66091520 MJYLUYVYZYWPQE-NDEPHWFRSA-N 519.602 1.312 30 40 KDEB COc1cc([C@@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCN1C(=O)C=CC1=O 606235280 YDJBJIRRIMMTEU-CQSZACIVSA-N 562.488 1.082 30 40 KDEB N#CC(C#N)([C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 36626375 SEUSGXXKUFZBGY-ROUUACIJSA-N 502.399 1.996 30 40 KDEB N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 102963790 CBDCVEDGABHWNQ-XONZCVNRSA-N 526.565 1.452 30 40 KDEB O=C1N[C@@H](Cc2ccccc2)C(=O)N(O)[C@H]1C[C@@]1(O)c2ccccc2N2C(=O)C[C@@H](c3ccccc3)N[C@H]21 2332243336 IAICBPZDIBCDOH-PYMLRLBYSA-N 512.566 1.999 30 40 KDEB C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 96775074 UOORKPDTXVLLJA-ATIYNZHBSA-N 519.514 1.821 30 40 KDEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 408974752 DIAIYDZEPIFGIK-STKMKYKTSA-N 670.735 1.979 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 9110915 WWQAISNRRKMAHF-VWLOTQADSA-N 513.572 1.682 30 40 KDEB CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046798 ZLEDVXQLOYXKFC-HHHXNRCGSA-N 540.642 1.988 30 40 KDEB C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C3\CCCCCN3)c1)CS2 16043476 CRKQHQUNIJHARY-JTSKRJEESA-N 508.622 1.873 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 20389472 GIPPDGLSWVJWBY-MUUNZHRXSA-N 519.554 1.889 30 40 KDEB CC(C)[C@@H](NC(=O)CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70692209 ALWHFVLEVMTSPE-JXYNLBINSA-N 618.724 1.454 30 40 KDEB biogenic C=C1C[C@H]2[C@@](C)([C@@H]3C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]13C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)C(=O)C[C@@H](O)[C@]12C 248328558 BTGVTHAIJREEMO-GSZRNTODSA-N 534.602 1.538 30 40 KDEB biogenic,in-vitro COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118921924 HBQDVVGLWGQNCP-WNYJOFCZSA-N 613.708 1.736 30 40 KDEB C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C(=O)C=C4[C@@H]6CC(C)(C)C[C@H](O)[C@]6(C)CC[C@]45C)C3(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 253501133 ZLOTZUGMLIVSJQ-SABZKQEFSA-N 911.092 1.550 30 40 KDEB biogenic,in-vitro CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046860 PKOBHGZADIGBNF-NDEPHWFRSA-N 568.652 1.368 30 40 KDEB C[C@H](O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 70698758 FSMVAOYEDATITI-QYECHVCZSA-N 561.628 1.271 30 40 KDEB biogenic CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C=C(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 2060993622 QKEJRKXVLGOJMB-ZGHDEMMMSA-N 718.837 1.449 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H]3[C@@H](COS(=O)(=O)c4ccc(C)cc4)OCO[C@H]23)cc1 1596243 GDTIUDCPGLAYJW-CIAFKFPVSA-N 514.574 1.897 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046892 NCZPZNCZYDOCFN-NDEPHWFRSA-N 568.652 1.368 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccccc3)c3ccccc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c1ccc(OC[C@@H](O)Cn2c(N/N=C3\C(=O)Nc4ccc(Br)cc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 100518267 IGWRDJFJNUHQGZ-ZDUSSCGKSA-N 584.387 1.403 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(=O)OC)cc1 408951800 NLLASKYHFFPBRB-JFIAHEQYSA-N 526.546 1.994 30 40 KDEB COc1cc(O)c2c(O)c3c(c4c2c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biogenic,in-vitro C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O 17546231 SITGESSQYNYLMU-QHCPKHFHSA-N 531.978 1.638 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N2CCOCC2)o1 408943187 FHAINZYXTZBXST-YIRKNMPWSA-N 543.577 1.637 30 40 KDEB COc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OCC(=O)N1CCOCC1 409198052 VVCOPXVCRXQKNK-VEILYXNESA-N 548.604 1.566 30 40 KDEB N#CC(C#N)([C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 100839852 SEUSGXXKUFZBGY-QZTJIDSGSA-N 502.399 1.996 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102891474 APMUNTBOLAVFDG-HOGKFDNTSA-N 544.586 1.599 30 40 KDEB C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O 96901839 QITDIWRKOXBKAM-ZJWFJJOWSA-N 534.646 1.635 30 40 KDEB biogenic Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1ccc(C(=O)O)c(O)c1 1673847 JYLCTNDRBSXZAC-HYARGMPZSA-N 514.578 1.908 30 40 KDEB Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@@]341)C2=O 100898646 KXNUPFFSGSRABD-RNOWNPRISA-N 574.494 1.422 30 40 KDEB in-vitro O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccc(S(=O)(=O)N2CCOCC2)cc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biogenic,in-vitro CC[C@H](NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N[C@@H](CC)C(=O)O)ccc1-2)C(=O)O 102415298 HLCCBGCVUHZZLU-ROUUACIJSA-N 525.561 1.177 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(O)c1 9360271 VMTAXOLJMANAQY-NRFANRHFSA-N 502.545 1.638 30 40 KDEB CO[C@H]1O[C@@H]2COCO[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 104148506 WVDZCJJYUDLBFG-BDHVOXNPSA-N 514.574 1.896 30 40 KDEB CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@@H](O)C[C@]3(C)[C@H]4CC=C5[C@H](C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1 1857788095 WZLJFFOIPJDGBU-YVFQRRAVSA-N 662.817 1.795 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OC)c(O)c1 408944018 GBAZORKEJFVQEP-JMLWURRKSA-N 514.535 1.921 30 40 KDEB O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 888087011 OYNJSALGAVUYGZ-UHFFFAOYSA-N 693.750 1.910 30 40 KDEB CCCCCCCCC[C@@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@H](O)[C@H]1C 2332242316 AQLIJXGLJIEIPX-HSFHRBHPSA-N 599.766 1.740 30 40 KDEB CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 150339863 LKXJHTKDXMQMDM-LNPOGJCGSA-N 666.591 1.600 30 40 KDEB in-vitro N#CC(C#N)=c1s/c(=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(=O)n1Cc1ccco1 3260715 HTQISCZBVGKXNS-OYKKKHCWSA-N 548.602 1.859 30 40 KDEB CS(=O)(=O)O[C@H]1CO[C@@H](c2ccccc2)O[C@@H]1[C@H]1O[C@@H](c2ccccc2)OC[C@H]1OS(C)(=O)=O 86026386 YGOPSNHHGKAASZ-GCOBIYGJSA-N 514.574 1.904 30 40 KDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(C)=O 56871224 MVKSJJXQJVKQHP-MSZSJPIVSA-N 583.741 1.753 30 40 KDEB CCCN1C(=O)/C(=N/O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 59527709 UQWVGKMOTKDFJB-QZVZSEEGSA-N 547.561 1.128 30 40 KDEB CS(=O)(=O)O[C@H]1[C@@H](OCc2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O 104148607 GCYHWZHCVZGHPA-XCJLJZCSSA-N 500.547 1.475 30 40 KDEB CCOC(=O)[C@@H]1C[C@@H](C)CCN1C(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NS(=O)(=O)c1cccc2cc(C)cnc12 197818740 DWOYDKNIEZWRDH-DBVUQKKJSA-N 577.664 1.257 30 40 KDEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@]12C(=O)N(C)c1ccccc12 98046773 XSOXOCMJBZFHJS-NDEPHWFRSA-N 568.652 1.368 30 40 KDEB C#CCOCCOCCOCCOCCNC(=O)O[C@H](C)c1cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)ccc1[N+](=O)[O-] 575411024 OMTHNWBCRDLESW-QKVAVWILSA-N 927.084 1.996 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245241580 JQQNUABAYWLNAQ-WCOZOBCRSA-N 625.631 1.797 30 40 KDEB Nc1ncnc2c1nc(N/N=C1/C(=O)c3ccccc3N1Cc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 100752494 IJCXMQFFLLEGKR-ARNLCFIDSA-N 550.963 1.302 30 40 KDEB biogenic CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](/N=C/c2ccc(OC(=O)c3cccnc3)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245265042 FVRXJTOOBWFGGL-CVCXFONCSA-N 556.524 1.803 30 40 KDEB CO[C@H]1O[C@@H]2COCO[C@H]2[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 104148503 WVDZCJJYUDLBFG-LMYCIYFBSA-N 514.574 1.896 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2 408952011 NSUGMHSZACGCCV-XKKAKZMVSA-N 557.516 1.844 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(=O)OC)c(OC)c1 408955573 QQQWKQCGTKKYJL-KSTMVPOMSA-N 586.598 1.768 30 40 KDEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12C(=O)N(C)c1ccccc12 20394759 RIGMKSYKPSCFIE-VWLOTQADSA-N 512.588 1.207 30 40 KDEB CC(=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2c(O)ccc3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2c(O)ccc3ccccc23)[C@@H]1O 79204482 UQDZTVYOULVNSL-LFDAJKOGSA-N 692.718 1.394 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](SC2=C(N)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100072692 LTFIGPABABPDBR-XVKUDFEISA-N 535.527 1.052 30 40 KDEB biogenic CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102884013 XEZWKNNSBNMUBJ-HOGKFDNTSA-N 544.586 1.599 30 40 KDEB CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CCC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@H]5O 958317958 NCIFOYWXXVLKQO-AUWHUYIXSA-N 546.613 1.503 30 40 KDEB C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](OC(C)=O)C1=C(C)C2=C(C=CC(=O)OC2(C)C)[C@H](O)[C@@]13C 31160782 YYURFDVGAGACQP-QCFBDOBDSA-N 514.527 1.352 30 40 KDEB biogenic,in-vitro CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@@H](O)C(=O)O 70698405 FDGAMRAWLJULKY-NSDRJKMKSA-N 589.682 1.477 30 40 KDEB biogenic C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1)C(=O)NS(=O)(=O)C1CC1 118027073 WSHLAQHWVJPFQB-QQBNPACVSA-N 535.022 1.675 30 40 KDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O 36395526 ZIVLCRAGKCPHMY-UHFFFAOYSA-N 515.876 1.313 30 40 KDEB O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 97979546 RRAADONJVUPRLR-JXMROGBWSA-N 533.525 1.546 30 40 KDEB C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@H]3CC[C@]12C 1772591872 SQFBAGNKVCWBHL-MDXUVUKDSA-N 872.103 1.990 30 40 KDEB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N[C@H](CC)C(=O)O)ccc1-2)C(=O)O 102415301 HLCCBGCVUHZZLU-QZTJIDSGSA-N 525.561 1.177 30 40 KDEB C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]43C)(C2)[C@H]1O 1857787529 AQFATIOBERWBDY-YQSHWIMJSA-N 770.825 1.122 30 40 KDEB CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 59527704 JQQNUABAYWLNAQ-MDUUEAEISA-N 625.631 1.797 30 40 KDEB CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)NCC(=O)O[C@@H]1C 150343290 ARKPSPWBJDFWAE-GFDFNCKZSA-N 907.079 1.468 30 40 KDEB biogenic C[C@H](OC(=O)ON1C(=O)CCC1=O)c1cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)ccc1[N+](=O)[O-] 575410914 APFWBUQXFFFWPE-PXIAPQLASA-N 810.880 1.788 30 40 KDEB CC(=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@H](/C=N\C23CC4CC(CC(C4)C2)C3)[C@@H](CO)O[C@H](O)/C=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1O 70670089 VWPIOIFBLJCXDC-VJZFFCSLSA-N 648.794 1.517 30 40 KDEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 100875622 XXJRZVDBQKSIMG-GRITWOACSA-N 548.668 1.522 30 40 KDEB Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2 195801025 XYBCAFJZVSKKOH-ZBFZCSTESA-N 903.904 1.010 30 40 KDEB O=[N+]([O-])c1cc(Br)cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 38176975 AICCUHRSYKXTSJ-RGVLZGJSSA-N 509.321 1.367 30 40 KDEB C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1O[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@@]21C 1772591871 SQFBAGNKVCWBHL-CMMDHHQMSA-N 872.103 1.990 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046782 GCRTUHANEYJHJA-MUUNZHRXSA-N 568.652 1.368 30 40 KDEB COc1ccc(CN2[C@H]3C[C@H]2CN(c2cnc(-c4cc(OC[C@H]5CNCCO5)cn5ncc(C#N)c45)cn2)C3)cn1 1772768812 GTQISTQEBXXLPC-WPFOTENUSA-N 553.627 1.897 30 40 KDEB C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 253617180 NEFYSBQJYCICOG-DVBXBVCNSA-N 520.663 1.891 30 40 KDEB CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CCC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@@H]5O 958317961 NCIFOYWXXVLKQO-YHKPAXPMSA-N 546.613 1.503 30 40 KDEB CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 118936594 UPBUGICUKQIKTJ-KXCMWTDDSA-N 502.604 1.725 30 40 KDEB in-man COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1 102896050 NDXLYWNSWJLYDC-MOBKVPTQSA-N 532.571 1.490 30 40 KDEB COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118919006 SDQKOBBVHBDGSU-AJOAYJRTSA-N 611.692 1.945 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046781 GCRTUHANEYJHJA-NDEPHWFRSA-N 568.652 1.368 30 40 KDEB CCO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@@H]12)c1nsc(NP(=O)(O)O)n1 161812534 ZCCUWMICIWSJIX-PNJTVJIISA-O 685.708 1.220 30 40 KDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cccc(C#N)c3)cc2)c1 575420274 ACARCFZERMMBHS-RPWUZVMVSA-N 572.646 1.584 30 40 KDEB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1/C(=O)N(CCOc2ccc(C)cc2)c2ccccc21 59527701 JQQNUABAYWLNAQ-HZCPIVHWSA-N 625.631 1.797 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O 70698882 JAXNGXDDJMTFDU-GDFBUDNYSA-N 575.655 1.159 30 40 KDEB biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc2c(c1)OCCO2 408946245 IGZJODBUGLTUDO-FOFBPULZSA-N 526.546 1.978 30 40 KDEB CON=C(C(=O)NC1=C([O])N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 1560407636 IOZZMXCFWZPDTO-MRXNPFEDSA-N 522.566 1.685 30 40 KDEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 57677353 HUDHPOXZMUHYAB-RPAYIYOLSA-N 542.541 1.290 30 40 KDEB in-vitro CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)c1 103120288 GGQYQNADLJWILI-UHFFFAOYSA-N 542.595 1.844 30 40 KDEB Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 150341266 JLKJMNJZJBEYLQ-SDHSZQHLSA-N 665.748 1.191 30 40 KDEB Cc1ccc(S(=O)(=O)N(CCOS(C)(=O)=O)CCN(CCN(CCOS(C)(=O)=O)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95101082 LFUMBSTVSQZBPX-UHFFFAOYSA-N 810.029 1.937 30 40 KDEB C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O 257198922 LSWNWWZZKWJUHQ-KQTHESAVSA-N 565.660 1.011 30 40 KDEB CO[C@H]1O[C@@H]2COCO[C@@H]2[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 104148499 WVDZCJJYUDLBFG-YHINDDMVSA-N 514.574 1.896 30 40 KDEB CN(CCCC(=O)O)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)CCCC(=O)O)ccc1-2 102626474 YAIKQTQDVAZUQR-UHFFFAOYSA-N 553.615 1.864 30 40 KDEB COc1ccc(C[C@@H](/N=C/c2ccc3c(c2)OCO3)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 104249217 DYZDXADMEWEHNG-BVHALJPNSA-N 603.636 1.095 30 40 KDEB CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)NC(=O)[C@@H](N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O 36184901 ZWCBKZGIPPDRLY-JTHVHQAWSA-N 554.729 1.165 30 40 KDEB C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(-c3cccc(O)c3)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O 100794744 FWSMZQZCMSGCCU-RVONZSAFSA-N 586.546 1.057 30 40 KDEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1 102886023 PCHSKXREMGDWSP-AYWGPLOBSA-N 508.527 1.998 30 40 KDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(CC(=O)OC)c3=O)nnc12 103126732 KNVRBQZUOWFSDS-UHFFFAOYSA-N 587.618 1.332 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)NCC(=O)O 118919082 ZQZZQUBVLJFYEM-KPWSBXKASA-N 618.724 1.454 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 102553612 ARDOAFDJGUJQAH-HOGKFDNTSA-N 516.572 1.784 30 40 KDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(C)=O 85480058 HJFSOLRPKRHPEE-FXUJWVCNSA-N 503.677 1.926 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=C1C(=O)Nc2ccccc21 408943492 FUIPQIBRJVLVMD-PZJWPPBQSA-N 509.519 1.529 30 40 KDEB CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@H]2C/C(=N/N=C3/NC(=O)CS3)[C@@H]3OC[C@H]2O3)c1=S 100197480 WMTPKHIYDAYFSU-RBAIIMRGSA-N 540.635 1.706 30 40 KDEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 100875619 XXJRZVDBQKSIMG-SGVWPLLPSA-N 548.668 1.522 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 102563346 UJNSZHDLSCPXLJ-JBCNATCCSA-N 531.543 1.684 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245231258 AEWMGXPPDBRKJB-MBFNNUHKSA-N 612.548 1.841 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-] 408952342 NYQANRWRZMRGOA-ZXLOOTFSSA-N 611.656 1.867 30 40 KDEB COCCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 9013823 UHHLTNAQMAUWFV-VWLOTQADSA-N 513.572 1.682 30 40 KDEB C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](OC(C)=O)C1=C(C)C2=C(C=CC(=O)OC2(C)C)[C@@H](O)[C@]13C 31160786 YYURFDVGAGACQP-LNMWWXTOSA-N 514.527 1.352 30 40 KDEB biogenic,in-vitro CSCC[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 79216811 LXGZVGMIWXLECK-KTJSDUTQSA-N 664.818 1.940 30 40 KDEB biogenic C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@H](CC[C@@H]5[C@H]4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@H]2O1 253529893 ZROMRLOBUYCHGL-KPFUSGGSSA-N 548.629 1.116 30 40 KDEB biogenic,in-vitro C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)O 253532108 APZDDWSEXQOLKA-XLWUCODMSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CCCCN1C(=O)/C(=N\O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 101098901 MIKMJPORDZACJY-PCIYVZERSA-N 561.588 1.519 30 40 KDEB CCCCCCCCC[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@H](O)[C@H]1C 248152618 CBEIHVWVTGRGDR-YLSIGKLCSA-N 557.729 1.169 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N2CCN(C)CC2)o1 408956632 RPEFCSPJDOPABS-ABDBYYMNSA-N 556.620 1.552 30 40 KDEB CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2c(O)ccc3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2c(O)ccc3ccccc23)[C@@H]1O 79204469 UQDZTVYOULVNSL-ASUXMOJUSA-N 692.718 1.394 30 40 KDEB C=[N+](CNC(=O)CNC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C 95551262 IFJSDRFMXQTEAV-FTJBHMTQSA-O 757.778 1.621 30 40 KDEB CC(=O)OC[C@H]1O[C@H](SC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70669920 RYCGKKQDCKHFEX-ASDZUOGYSA-N 536.511 1.471 30 40 KDEB biogenic C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O 96061890 FJSYXNOFZQFOAN-FXPMUEKOSA-N 844.904 1.487 30 40 KDEB in-vitro C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21 100875524 JQAMNPWZUKUMHD-LNVKXUELSA-N 506.631 1.755 30 40 KDEB NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 100421747 WMJVPBJWPMRGGI-MFKUBSTISA-N 561.577 1.672 30 40 KDEB C=CCn1c(S[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)nnc1-c1ccccc1 101368437 OKOBRLKGAITLQQ-QMDPOKHVSA-N 546.602 1.879 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](/N=C/c2ccc(OC(=O)c3cccnc3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245265044 FVRXJTOOBWFGGL-OKWAXZEFSA-N 556.524 1.803 30 40 KDEB CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OCC(=O)N1CCOCC1 409204076 ALJQZSWCUILATK-CEUNXORHSA-N 562.631 1.956 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 38139773 VTZFKOGGRQFKRB-NRFANRHFSA-N 531.543 1.840 30 40 KDEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc(C(=O)O)c(O)c2)cc1 1673846 JMOJRHJHLMZCAO-KGENOOAVSA-N 500.551 1.600 30 40 KDEB C=CCN1C(=O)/C(=C\Nc2ccc3c(c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c1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(OC)c(OC)c3)CC2)cc1OC 104062955 JPNFQLUZIBGMGJ-WFOJNGAISA-N 560.706 1.465 30 40 KDEB C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4N)O[C@H]3CC[C@@]12C 1772591169 KKICDZMXOJIQOW-BTEQVWHNSA-N 871.119 1.956 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1 38139780 KCBHWTKWOGZTCT-QFIPXVFZSA-N 532.571 1.646 30 40 KDEB C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 97971765 URTQATADKAKTAX-RCVVITHZSA-N 706.870 1.920 30 40 KDEB biogenic,in-vitro CC(=O)[C@]12CCC=CC(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)[C@@H]5O[C@@]5(CCO1)[C@H]2O)[C@]3(C)[C@]41CO1 1534684160 DRZCTJUHSSLCEB-DXJROFGESA-N 544.597 1.711 30 40 KDEB CSCC[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)N1C(=O)c2ccccc2C1=O 16044387 IFDBRGMZMIETAQ-HXUWFJFHSA-N 512.613 1.809 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(O)c1 9360268 VMTAXOLJMANAQY-OAQYLSRUSA-N 502.545 1.638 30 40 KDEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046862 LOLOBGGDAHBMJN-LJAQVGFWSA-N 582.679 1.758 30 40 KDEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046873 BLPHASMZXBTFGI-MHZLTWQESA-N 538.626 1.764 30 40 KDEB CON=C(C(=O)NC1=C([O])N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 1560407618 HEVFSMSURVAEQP-QGZVFWFLSA-N 583.675 1.703 30 40 KDEB CN(C)[C@H]1C(O)=C(C(=O)NCNC2CC(C)(C)N(O)C(C)(C)C2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12 8652806 IPZKPTIQOAABIX-YXWSCACQSA-N 628.723 1.374 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16036125 PCIKOXAOUDWGHD-SAKKWRDPSA-N 504.444 1.049 30 40 KDEB biogenic O=C(CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 97972705 ZVWIDTHUTOSOEZ-UHFFFAOYSA-N 649.697 1.893 30 40 KDEB CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@@H](O)C(=O)O 118921780 FDGAMRAWLJULKY-ABMZRXACSA-N 589.682 1.477 30 40 KDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cccc(C#N)c3)cc2)c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c3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 96775075 UOORKPDTXVLLJA-GJZUVCINSA-N 519.514 1.821 30 40 KDEB CN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 102579029 CQWGNDCROSGNJP-LYJWTBIJSA-N 519.554 1.732 30 40 KDEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)cc1 102886373 MWMRASLGMFZRAE-HOGKFDNTSA-N 516.572 1.871 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 70698038 AIHZHCQTJZXZEQ-ZXYCDZDASA-N 534.650 1.956 30 40 KDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@H](O)COc1ccc(Br)cc1 97957775 MOSKDFOKQRDZCV-ZDUSSCGKSA-N 554.361 1.394 30 40 KDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409342560 GXPYCNYPRWAEFG-UHFFFAOYSA-N 517.336 1.993 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C=C(C(C)=O)C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496326 BPTAOHLPWUOFGS-ZLILOBPGSA-N 534.514 1.710 30 40 KDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2C[C@H](O)COc1ccccc1 6444783 BRHRGTDAIBOBAE-CJEGQJQSSA-N 529.351 1.777 30 40 KDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 8969974 CJFHOFCIRXZKKM-BAVOEBSPSA-N 512.588 1.051 30 40 KDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@@H](O)COc1ccc2ccccc2c1 100672055 WSATZNPGVHRJEK-QGZVFWFLSA-N 525.525 1.785 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CS)C(=O)O 118920741 HFFSTHNVLCSKNL-AVDPHUOGSA-N 565.685 1.612 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc([N+](=O)[O-])ccc1O 408944056 GEXDWFMQRVABSW-SKRRFDRZSA-N 529.506 1.821 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O 70692240 SACMVAKZDXPVPG-OXYCEMGZSA-N 573.639 1.367 30 40 KDEB biogenic CC(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2ccc(O)c3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2ccc(O)c3ccccc23)[C@@H]1O 79209932 OLPZZBWHABRAJU-ODVBFISESA-N 692.718 1.394 30 40 KDEB C=C1[C@]2(C)OC(=O)[C@@]34O[C@]5(C(=C)[C@]6(C=CC(=O)OC6(C)C)C[C@H](O)[C@@]5(C)[C@@]13C(=O)O[C@H]4C)[C@H]2OC(C)=O 253388178 RPVGSSWTJOSAQC-XEAPFAEASA-N 514.527 1.448 30 40 KDEB biogenic,in-vitro C(=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)\c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 8427511 ZOJHCJYJMRYKMP-RWRHWQIFSA-N 628.746 1.822 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046861 PKOBHGZADIGBNF-MUUNZHRXSA-N 568.652 1.368 30 40 KDEB CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1csc(N)c1 111069331 YHXSMTDUJBWRBI-NVUUHOMPSA-N 526.647 1.372 30 40 KDEB CC(=O)C(=NNc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl)C(N)=O 254402657 FDPXXRPWUKNZST-UHFFFAOYSA-N 504.956 1.781 30 40 KDEB NC(=S)N/N=C1/C[C@H](n2nnn(-c3ccc(I)cc3)c2=S)[C@H]2CO[C@@H]1O2 12374773 QDTVQLDYBGUGBU-MAFDSLFASA-N 503.351 1.278 30 40 KDEB C=CCn1c(=O)/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)NC[C@@H]1CCCO1 102963352 WHFTTZBYUPMORP-SBAQDHLRSA-N 550.622 1.743 30 40 KDEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc2c1CCCC2 16012685 MZCNIZVDJPVIRD-PAXILDSZSA-N 509.975 1.952 30 40 KDEB C=C1[C@@H](CC/C(C)=C\COC(=O)CC(=O)O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 67913427 APZDDWSEXQOLKA-FLLASMOCSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc([N+](=O)[O-])ccc1O 408944055 GEXDWFMQRVABSW-NYQDDRTFSA-N 529.506 1.821 30 40 KDEB CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@]12C)c1csc(N)n1 100022485 JKZVZNPFQAFHFV-PNPGVQDZSA-N 537.601 1.371 30 40 KDEB CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC 245224401 WBPYTXDJUQJLPQ-HHUJLJSPSA-N 916.112 1.834 30 40 KDEB C=CCN1C(=O)N=C(O)/C(=C/Nc2ccc3c(c2)C[C@@]2(C(=O)N=C(O)N=C2O)[C@H]2CN(C)CCN32)C1=O 107941349 AQJFCMVABYIHRY-JBXOJTMHSA-N 507.507 1.161 30 40 KDEB CSc1nc(O)c(N=CC=Nc2c(O)nc(SC)nc2N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1 263593997 BXMMEHYIGJGYKP-NXFLHLCXSA-N 882.884 1.353 30 40 KDEB O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@H]1CCC=CCCC1)ON1C(=O)CCC1=O 585672475 NVOXZBGFZZFRHC-BHVANESWSA-N 866.996 1.798 30 40 KDEB CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 102599898 KVRKWIVBGMFLRE-LYJWTBIJSA-N 519.554 1.732 30 40 KDEB C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@H](C(=O)O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 299817139 FYQXODZRNSCOTR-GTFQRJIDSA-N 726.816 1.667 30 40 KDEB biogenic,in-vitro Nc1cc(S(=O)(=O)/N=C2\CCCCCN2)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 97981253 GSDYEJDCCVGMFB-UHFFFAOYSA-N 536.632 1.760 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NCC(C)(C)[C@@H](O)C(=O)O 79216769 MTBFHORQMJSTRY-PQAIMAEFSA-N 690.831 1.841 30 40 KDEB biogenic COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118921932 OYXIPJJPTAQWHI-XJXGEHGFSA-N 611.692 1.512 30 40 KDEB CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 253532124 CBGLETFGTARBGG-SFNYJPKDSA-N 524.563 1.515 30 40 KDEB biogenic,in-vitro C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C(=O)O)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@@]31CO1 958322933 WUOBHSFEEMFRHZ-XDCAKBCOSA-N 562.612 1.458 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)c(OC)c1 102896049 NDXLYWNSWJLYDC-HOGKFDNTSA-N 532.571 1.490 30 40 KDEB O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)ON1C(=O)CCC1=O 725325687 GQCGVDZQAWQNHI-BKHFGAQXSA-N 714.806 1.282 30 40 KDEB CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CCC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@@H]5O 958317959 NCIFOYWXXVLKQO-BVNBZNMCSA-N 546.613 1.503 30 40 KDEB CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O 49601786 CBGLETFGTARBGG-GBWWVULVSA-N 524.563 1.515 30 40 KDEB biogenic,in-vitro CC(=O)Nc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2 114021406 NZIUUYVTBDHFPN-FCDQGJHFSA-N 573.583 1.131 30 40 KDEB COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1 33395979 SCMLBZLPRUUIEV-XYGWBWBKSA-N 509.523 1.812 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245231260 AEWMGXPPDBRKJB-WAGLRUKDSA-N 612.548 1.841 30 40 KDEB CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 521205788 WBPYTXDJUQJLPQ-LTHAKXDPSA-N 916.112 1.834 30 40 KDEB COc1cc(O)c2c(O)c3c(c4c2c1[C@@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@]1(O)CC(O)=C(C(N)=O)C(=O)[C@]1(O)C3=O 8585615 SUWQGLGDFGHZNH-NPHRAETBSA-N 565.575 1.782 30 40 KDEB in-vitro CCCN1C(=O)/C(=N\O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 101098913 UQWVGKMOTKDFJB-WDZAPVKQSA-N 547.561 1.128 30 40 KDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cnn(C)c1)C2=O 604404793 RYABOTQJGFGEST-ZHJPETKGSA-N 567.986 1.923 30 40 KDEB biogenic CCCCCCCCC[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@@H](O)[C@@H]1C 248152607 CBEIHVWVTGRGDR-HIOAPMMISA-N 557.729 1.169 30 40 KDEB biogenic,in-vitro CCCN1C(=O)/C(=N/O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 59527713 UQWVGKMOTKDFJB-QLUPMWMQSA-N 547.561 1.128 30 40 KDEB O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N\Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12 100029805 UEBCIOOKHXNTFD-DYTRJAOYSA-N 554.536 1.698 30 40 KDEB N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc(CN3CCOCC3)cc2)c1 36362656 JTQGMZXFMRDUJG-OLKYXYMISA-N 517.546 2.000 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OC)S(=O)(=O)C(=NNc2ccc(C)cc2[N+](=O)[O-])S1(=O)=O 102479543 NCCMNKBJPPKWGU-YQQQUEKLSA-N 569.570 1.305 30 40 KDEB CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O 2061000505 KQMZYOXOBSXMII-QBNCIVHXSA-N 893.740 1.025 30 40 KDEB CC(=O)OC[C@@H]1O[C@@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540536 JUYTXQUQJZLUEY-HMPZBHLVSA-N 520.520 1.107 30 40 KDEB CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@H](/C=N\C23CC4CC(CC(C4)C2)C3)[C@@H](CO)O[C@H](O)/C=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1O 70670088 VWPIOIFBLJCXDC-UOFAVSJYSA-N 648.794 1.517 30 40 KDEB COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@]13O[C@H]23 67911522 QBOFNNDGXMMAOI-LFSJXYTJSA-N 560.596 1.879 30 40 KDEB biogenic,in-vitro C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1CCC[C@H]1C(=O)O 70698794 CJFWJTZSFGXLCL-IJJOSXPWSA-N 557.640 1.964 30 40 KDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OC)c(O)c1 408944020 GBAZORKEJFVQEP-NNDNTCMRSA-N 514.535 1.921 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1 408955849 QXJWXHKJXBJJSF-FJLGLVMOSA-N 559.532 1.830 30 40 KDEB CO[C@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@H]1O)C2=O 102813291 XYFFWTYOFPSZRM-KKZMAPFKSA-N 545.633 1.721 30 40 KDEB O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1 409341114 CSHBXKRIWYTUDC-UHFFFAOYSA-N 532.307 1.893 30 40 KDEB CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC 1548337539 WBPYTXDJUQJLPQ-LPGOIKOKSA-N 916.112 1.834 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NCC(C)(C)[C@H](O)C(=O)O 79216764 MTBFHORQMJSTRY-VLQPFODXSA-N 690.831 1.841 30 40 KDEB biogenic CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O 118918898 NGECZSLVPXAILM-HKIBOXTJSA-N 564.676 1.173 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(=O)O)cc1 408943210 FIMGPNVYIMOMGZ-XIABNSLWSA-N 512.519 1.905 30 40 KDEB CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100495352 AEWMGXPPDBRKJB-NRNVOEBHSA-N 612.548 1.841 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(=O)O)c(OC)c1 408951181 MVEHUHCEABMFPW-NPQRDISNSA-N 572.571 1.679 30 40 KDEB CC(C)=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@@]23C)O1 514287970 UQKQSTXKJGBRSV-MLPKUEAGSA-N 790.944 1.596 30 40 KDEB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](/N=C/c2ccc(OC(=O)c3cccnc3)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 110556720 FVRXJTOOBWFGGL-JYFFTQQKSA-N 556.524 1.803 30 40 KDEB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21 16011795 HTDWURKTYZHNCE-PXYNUFBESA-N 503.584 1.916 30 40 KDEB CCOc1cc(Br)c(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311181 ZTUGJYAMTZVZPT-OMJPZRMPSA-N 551.437 1.949 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 9307707 GCZPGBKOWAWBIB-JOCHJYFZSA-N 516.572 1.941 30 40 KDEB C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@H]4C[C@@]5(C)[C@H](CO[C@]16O[C@@]23[C@@H]5C6=O)C(=O)O4 103941723 HVTFEHJSUSPQBK-YRANSYBDSA-N 510.539 1.557 30 40 KDEB in-man C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222854256 CMILETJEXYBUGF-LJQANCHMSA-N 519.595 1.945 30 40 KDEB C=C1[C@@H]2CC[C@@H]3[C@@]4(C)C[C@@H](O[C@@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@H](C(=O)O)[C@@H]4CC[C@@]3(C2)[C@@H]1O 2060989882 FYQXODZRNSCOTR-BANNMSNNSA-N 726.816 1.667 30 40 KDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc3C2=O)c(OC)c1OC 8789975 RVWFRCOBAPTBDG-VHXYRJIDSA-N 501.444 1.752 30 40 KDEB biogenic COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1cc(O)nc3c(C#N)cnn13)n2C[C@H]1CCCO1 36615173 ISBDMMGDLBMNGN-OAHLLOKOSA-N 507.532 1.978 30 40 KDEB O=C(CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1 104530221 DAMGAVRASPNCJE-UHFFFAOYSA-N 525.551 1.200 30 40 KDEB in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O)c(OC)c1 408946288 IMGHXXLTIGEEPY-KTZPYHGSSA-N 514.535 1.921 30 40 KDEB COC(=O)[C@@H]1O[C@@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 306122228 REVXPVUNZDHHOM-HGFZZDKJSA-N 535.424 1.997 30 40 KDEB CCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70692080 OSMRXGFGPXOGSO-ZAICJESQSA-N 632.751 1.987 30 40 KDEB biogenic C=CCn1c(S[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)nnc1-c1ccccc1 101368443 OKOBRLKGAITLQQ-XIFQGDJWSA-N 546.602 1.879 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CC(C)C)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245241520 HICQIXWTNSAUJU-XJWWWMBFSA-N 561.588 1.374 30 40 KDEB NCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 885015144 NFJQULPXXATMFO-UHFFFAOYSA-N 523.630 1.855 30 40 KDEB CC(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](/C=N\C23CC4CC(CC(C4)C2)C3)[C@@H](CO)O[C@H](O)/C=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1O 70670087 VWPIOIFBLJCXDC-KCTZSZPRSA-N 648.794 1.517 30 40 KDEB C=CCn1c(S[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccccc1 101368434 OKOBRLKGAITLQQ-KVZQYWQLSA-N 546.602 1.879 30 40 KDEB O=[N+]([O-])c1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1 104062945 DJXAPERVNXEKGZ-VOKWCDJLSA-N 530.596 1.247 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CS)C(=O)O 70692219 LRGJJVGQFYZUIF-RAJSWWHNSA-N 563.669 1.820 30 40 KDEB biogenic COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1OCc1ccccc1 8964835 DKTLXRGFGHOKLO-ZUAIKAEWSA-N 521.534 1.054 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3OCO[C@H]23)cc1 100514725 YNZAAATWSNLIAG-FNAHDJPLSA-N 514.574 1.897 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](C)C(=O)O 217343611 IDJSATHWBOPJSV-CEASBHRCSA-N 632.751 1.843 30 40 KDEB CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 97954156 SAUARRHOSZLHSY-JOCHJYFZSA-N 544.586 1.756 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046916 ZUOVTJLITSZAST-SSEXGKCCSA-N 594.690 1.902 30 40 KDEB CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 521205786 WBPYTXDJUQJLPQ-JWBCQFFASA-N 916.112 1.834 30 40 KDEB C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4N)O[C@@H]3CC[C@]12C 1772591170 KKICDZMXOJIQOW-JNCOHIJOSA-N 871.119 1.956 30 40 KDEB C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)O 67913431 APZDDWSEXQOLKA-XMQWPACXSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=C1C(=O)Nc2ccccc21 408943496 FUIPQIBRJVLVMD-TZIWHRDSSA-N 509.519 1.529 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(=O)OC)c(OC)c1 408955570 QQQWKQCGTKKYJL-GVGPMHNHSA-N 586.598 1.768 30 40 KDEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc2c1CCCC2 16012682 MZCNIZVDJPVIRD-RSOWOLOUSA-N 509.975 1.952 30 40 KDEB CCCCN1C(=O)/C(=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 245241667 MIKMJPORDZACJY-PANIEZHPSA-N 561.588 1.519 30 40 KDEB CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)CC1 38152185 JBWJVPZBNUUGBL-UHFFFAOYSA-N 526.571 1.988 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1F 102884680 JEMDVBOLNLEDFF-JBCNATCCSA-N 504.536 1.915 30 40 KDEB CCO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 161812384 ZCCUWMICIWSJIX-YHQFIGNZSA-O 685.708 1.220 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CC(C)C)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245241519 HICQIXWTNSAUJU-PXDQBNBQSA-N 561.588 1.374 30 40 KDEB O=C(CCS)NCCCOCCOCCOCCCC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 71256099 FAIGSKRMFJUKFU-IPJJNNNSSA-N 534.745 1.095 30 40 KDEB CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 256008331 WBPYTXDJUQJLPQ-PNNRZIPPSA-N 916.112 1.834 30 40 KDEB C=CCOC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)OCC=C 4887064 CAIITVOQIKRINR-XLAORIBOSA-N 562.521 1.408 30 40 KDEB CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1 255983900 KRTGQDGIPNXUGP-LAUBAEHRSA-O 603.703 1.293 30 40 KDEB C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O 256294473 HETFKONAIXWFKC-VEFNFEQASA-N 651.650 1.266 30 40 KDEB C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@@H]1O 2060993421 AQFATIOBERWBDY-JBAONQBRSA-N 770.825 1.122 30 40 KDEB Cc1ccc(S(=O)(=O)NC(=O)C(=NNc2ccc(C(=O)O)cc2)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 3764885 UYLQWAMFJOIHSM-UHFFFAOYSA-N 558.594 1.780 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046778 GUXGVZVTXXLNKH-MUUNZHRXSA-N 568.652 1.368 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 19927847 HPVLPZGYIDZLQQ-AREMUKBSSA-N 526.615 1.598 30 40 KDEB C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)c(OC)c2)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 100743165 XIJRDFVGQVIJRO-NCXSOUSFSA-N 520.586 1.778 30 40 KDEB biogenic C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 118926481 AIHZHCQTJZXZEQ-OECVCRCWSA-N 534.650 1.956 30 40 KDEB CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(CCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 102324082 MUXIBUNQUDYDGZ-RAENWLFYSA-N 625.631 1.797 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)O 15958515 DKVKLDLZLZPOQA-JAZKTOROSA-N 519.591 1.314 30 40 KDEB Oc1c(Br)cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1Br 100540308 ABBKTIUGXAVZBT-FBHDLOMBSA-N 559.219 1.927 30 40 KDEB N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C/c2ccc(C#N)cc2)c(=O)n1-c1ccc(Cl)cc1 13524384 ISKPPLWRUPLDFA-UMIMOJHWSA-N 520.014 1.376 30 40 KDEB C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70698118 HAZIQSRGUCLJBT-STNLGWHOSA-N 531.602 1.478 30 40 KDEB biogenic CCCCN1C(=O)/C(=N\O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 101098906 MIKMJPORDZACJY-FBDLLFCYSA-N 561.588 1.519 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](C(=O)O)[C@@H](C)O 150344824 JFLGWYQHQKEMMN-ORRRXSMKSA-N 662.777 1.204 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O)cc1O 408951761 NLFPNDOYSLDTMF-DYDJXISFSA-N 500.508 1.618 30 40 KDEB COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@H]3[C@@H]2C[C@H](O)[C@H]2[C@@H]4CCC(=O)C=C4CC[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 585162725 YHBBVPPFLGHDFG-UZEICVHHSA-N 634.675 1.604 30 40 KDEB COc1cc(O)c2c(O)c3c(c4c2c1[C@@]1(C4)C(C)=CCCC1(C)C)[C@@H](O)[C@]1(O)CC(O)=C(C(N)=O)C(=O)[C@]1(O)C3=O 8585620 SUWQGLGDFGHZNH-MXGGMJLHSA-N 565.575 1.782 30 40 KDEB in-vitro Nc1ncnc2c1nc(N/N=C1\C(=O)c3ccccc3N1Cc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103535998 IJCXMQFFLLEGKR-BDFFUANISA-N 550.963 1.302 30 40 KDEB CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253618278 DUIATCQAKMZOAD-IRSSOGQRSA-N 595.605 1.919 30 40 KDEB CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O 26579019 DVJLXRZFIRMBGL-VEUDKXNTSA-O 546.607 1.126 30 40 KDEB COc1c(I)cc(I)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C 103764328 IKIFNIIBZFKKTG-FBCYGCLPSA-N 594.151 1.635 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](Oc2cccc(C=C(C(C)=O)C(C)=O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496742 ZJPGBSAAIQFTSY-QJEZIUSSSA-N 534.514 1.710 30 40 KDEB CC(=O)c1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(C(C)=O)cc3)CC2)cc1 33779661 JWKDPZLBNWWRRK-WFOJNGAISA-N 524.676 1.836 30 40 KDEB CN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046763 OGOIDJUEDGNZFW-PMERELPUSA-N 594.690 1.902 30 40 KDEB CC1(C)[C@@H]2CC[C@]3(C)[C@@H](CC=C4[C@@H]5C[C@](C)(CO)C[C@H](O)[C@@]5(C)CC[C@@]43C)[C@]2(C=O)CC[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O 514287950 PCPOJCNRMQVMOI-FIAVDHETSA-N 824.958 1.124 30 40 KDEB biogenic,in-vitro CC(=O)OC[C@H]1O[C@H](OC2=CC(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 70665986 PCIKOXAOUDWGHD-SKFMWMRISA-N 504.444 1.049 30 40 KDEB biogenic COC(=O)/C(=N\N)[C@@H](C(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O 5724025 OBYALTOTXPFLHX-KNFMEHAVSA-N 521.273 1.917 30 40 KDEB C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(C)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 67910579 LINZNJXGWREWCZ-GBGIJOCLSA-N 520.531 1.200 30 40 KDEB biogenic,in-vitro O=C1C=C(S(=O)(=O)O)c2ccccc2/C1=N/Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12 100513516 WFTOCICBYWWPEM-UZYVYHOESA-N 554.536 1.666 30 40 KDEB CCOc1cc(Br)cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 103429493 AKPVWBDBWAAOFN-XKZIYDEJSA-N 508.377 1.858 30 40 KDEB CSCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](NC(=O)[C@H](N)CS)C(C)C)C(=O)O 138710835 HZPSWNVHTKOMLQ-MLNNCEHLSA-N 548.731 1.588 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 252448878 JQQNUABAYWLNAQ-BGKFUVQJSA-N 625.631 1.797 30 40 KDEB COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4[C@@H](O)C[C@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 585162724 YHBBVPPFLGHDFG-SHVSLLQKSA-N 634.675 1.604 30 40 KDEB C=C(CN(C)C)C(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 66124523 CZQYJARXPRSTCI-YZUYXXDVSA-N 535.546 1.449 30 40 KDEB C=C1[C@]2(C)OC(=O)[C@@]34O[C@]5(C(=C)[C@]6(C=CC(=O)OC6(C)C)C[C@H](O)[C@@]5(C)[C@@]13C(=O)O[C@@H]4C)[C@@H]2OC(C)=O 253388177 RPVGSSWTJOSAQC-ONYPZTFPSA-N 514.527 1.448 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\[C@H]1C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O 408959202 YSMHTJIEQKVEMF-RUHMTOECSA-N 638.703 1.840 30 40 KDEB CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98046768 WNPDDYSIMQVWAC-MUUNZHRXSA-N 568.652 1.368 30 40 KDEB CCCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 252448890 MIKMJPORDZACJY-SVSFRPLPSA-N 561.588 1.519 30 40 KDEB CC(=O)[C@]12CCC=CC(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)[C@H]5O[C@@]5(CCO1)[C@H]2O)[C@]3(C)[C@]41CO1 1534684179 DRZCTJUHSSLCEB-ROLBNNCFSA-N 544.597 1.711 30 40 KDEB C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3ccccn3c2=O)SC1=S 9380060 GJRILTQOLRBYRG-JORMNFRLSA-N 513.601 1.340 30 40 KDEB COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@H](CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@H]23 67911518 QBOFNNDGXMMAOI-UAEOASOTSA-N 560.596 1.879 30 40 KDEB biogenic,in-vitro C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)O 253532106 APZDDWSEXQOLKA-PRWKLORDSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@@H](Oc2cccc(C=C(C(C)=O)C(C)=O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496743 ZJPGBSAAIQFTSY-UDEADWOUSA-N 534.514 1.710 30 40 KDEB CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@H](O)C(=O)O 70692352 RVKXSEZVPIPQIO-VZJMFGAGSA-N 591.698 1.701 30 40 KDEB biogenic CC(C)C1=CC(=O)[C@@H]([C@@H]2[C@@H](O)C[C@]3(C)[C@H]4CC=C5[C@H](CC[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)CO1 2061000808 MAYQDZDTHYUKAP-PDIICIIISA-N 792.960 1.534 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 118919021 YFNSCKARIFNYIQ-GAHKXGHPSA-N 589.638 1.323 30 40 KDEB COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C#N)cc4)C[C@H]3C(=O)NC[C@H]1O2 253396833 FBUOZHFNXBKXFG-JGDRUYDSSA-N 575.666 1.462 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1 408945894 HVZJJYUPLYXWRP-AVMFPXLXSA-N 611.656 1.867 30 40 KDEB C[C@@H]1OC(=O)[C@H](C)[C@H]1C[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C 1529054611 NEFYSBQJYCICOG-OTFJRSPLSA-N 520.663 1.891 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 59527708 JQQNUABAYWLNAQ-PRHNJEFISA-N 625.631 1.797 30 40 KDEB CN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 20390554 MNHIVGRLDXLCHU-NDEPHWFRSA-N 519.554 1.889 30 40 KDEB C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O 70691664 QITDIWRKOXBKAM-JEPHQCFWSA-N 534.646 1.635 30 40 KDEB biogenic CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046764 OGOIDJUEDGNZFW-SSEXGKCCSA-N 594.690 1.902 30 40 KDEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 102482606 HUFVPRBJOAWKKR-MOBKVPTQSA-N 531.587 1.054 30 40 KDEB CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O 118917698 NGECZSLVPXAILM-RUIJMFONSA-N 564.676 1.173 30 40 KDEB Cc1ccc(-n2c(=O)/c(=C/c3ccc4c(c3)OCO4)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)c(C)c1 102963987 HFXCJOHWLLHIMS-QZETVHAHSA-N 532.622 1.196 30 40 KDEB COC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)OC 118920760 UDHORHSGYFBIQZ-OQEIBCQPSA-N 547.645 1.624 30 40 KDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O 14086126 CGVRUZYSSXUFSS-QHCPKHFHSA-N 517.514 1.137 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 19927849 HPVLPZGYIDZLQQ-SANMLTNESA-N 526.615 1.598 30 40 KDEB COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@@H](O)[C@]1(O)CC(O)=C(C(N)=O)C(=O)[C@]1(O)C3=O 8585618 SUWQGLGDFGHZNH-LSUPZWPOSA-N 565.575 1.782 30 40 KDEB in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(=O)O)cc1 408943208 FIMGPNVYIMOMGZ-JXTZEJCMSA-N 512.519 1.905 30 40 KDEB O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])N1CCOCC1 409409201 UKFWAMYIMMORGV-KODHJQJWSA-N 533.335 1.736 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O 70698897 JAXNGXDDJMTFDU-PXVCIFKISA-N 575.655 1.159 30 40 KDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N2CCOCC2)o1 408943184 FHAINZYXTZBXST-VUFFNQAGSA-N 543.577 1.637 30 40 KDEB NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 100421765 QCHHOJHVDMZOOQ-MFKUBSTISA-N 561.577 1.672 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OC)c(O)c1 408944019 GBAZORKEJFVQEP-NEXAVHJDSA-N 514.535 1.921 30 40 KDEB COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(COC(C)=O)[C@H]3[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)OCC[C@@H]23)cc1 95100312 JKIIKDSFRKUITN-WWKYGOTOSA-N 708.666 1.013 30 40 KDEB C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 255286508 YZANFWDKMDESHV-ZHWGAMKVSA-N 664.833 1.613 30 40 KDEB biogenic,in-vitro COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@@H](O)[C@H]1O)OC(=O)[C@@H](OC(=O)/C=C(\C)C(C)C)[C@H]24 299817561 IRQXZTBHNKVIRL-AXVLZUOOSA-N 548.585 1.153 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118922021 XZENBRVCUDCZHT-PWVNVQRJSA-N 587.666 1.456 30 40 KDEB C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C(=O)C=C4[C@@H]6CC(C)(C)C[C@H](O)[C@]6(C)CC[C@]45C)C3(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O 253501131 ZLOTZUGMLIVSJQ-LECCETNFSA-N 911.092 1.550 30 40 KDEB biogenic,in-vitro C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1 1654736 IEJSCSAMMLUINT-NRFANRHFSA-N 532.536 1.648 30 40 KDEB investigational COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCc3noc([C@@H]4CCC(=O)N4)n3)C(=O)C[C@H]1C)C2=O 1547138243 CWKJIUTZXGQCKC-JPDRUXIKSA-N 530.921 1.857 30 40 KDEB C=CCN1C(=O)/C(=C\Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)N=C1S 9302838 PXCZSJVVULHTFL-ZUTYSQTGSA-N 522.587 1.385 30 40 KDEB Cc1ccc(S(=O)(=O)n2cnc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)ON3C(=O)CCC3=O)c2)cc1 100362630 CCWRZYHEIVQEJD-QGZVFWFLSA-N 506.537 1.472 30 40 KDEB CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12)c1csc(N)c1 101645989 YHXSMTDUJBWRBI-HURQQZHVSA-N 526.647 1.372 30 40 KDEB CS(=O)(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12 104252173 ILNRPGCZMNYOCF-BTOHRNCKSA-N 514.574 1.732 30 40 KDEB COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]45O[C@]35[C@@H]3C(=O)[C@@H](O)[C@]1(C)C[C@@]32O 105154106 SZIDPCXTWHHMAY-FINJCMKYSA-N 516.543 1.063 30 40 KDEB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 8739866 YQWHUKITNMPDLV-NRFANRHFSA-N 500.577 1.242 30 40 KDEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102877929 YRWDUESNURFQRC-ZHHPLPSFSA-N 529.615 1.699 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(=O)OC)cc1 408957290 SPSBYNACCXMPNK-IMMZIQGFSA-N 556.572 1.759 30 40 KDEB COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1 8964837 DKTLXRGFGHOKLO-DAPGCOCZSA-N 521.534 1.054 30 40 KDEB CCCCCCNC(=O)/N=C(/N)NCCCN1CCN(CCCNC(=N)NC(=O)NCCCCCC)CC1 22463220 OKWNVUAQDQVEOQ-UHFFFAOYSA-N 538.786 1.982 30 40 KDEB in-man C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 257491117 NEFYSBQJYCICOG-CVKUBZPNSA-N 520.663 1.891 30 40 KDEB biogenic C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S 8858095 RTGJADOBLJYTDE-CNYBTUBUSA-N 513.601 1.258 30 40 KDEB CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H](COC(=O)C(C)C)[C@H](O)[C@H]1OC(=O)C(C)C 253529663 KSNWZOGDNCZVEN-QPIPRTKWSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CC(C)C)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245241518 HICQIXWTNSAUJU-LVGYXQHPSA-N 561.588 1.374 30 40 KDEB C=C1[C@H](O)[C@@]23CC[C@H]4C(C(=O)O)(C(=O)O)C[C@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@H]2CC[C@@H]1C3 299817399 AQFATIOBERWBDY-GWDNDVLHSA-N 770.825 1.122 30 40 KDEB biogenic,in-vitro CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12 102869350 DLRJZZOAEAQZTB-IFDPLDCXSA-N 512.588 1.051 30 40 KDEB CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@@H]12)c1nsc(NP(=O)(O)O)n1 263633147 ZCCUWMICIWSJIX-KUHUBIRLSA-O 685.708 1.220 30 40 KDEB C=C1[C@@H](O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\CO 253534724 LQXBWISZLQEHPE-XLWUCODMSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046895 GELXKFBFGTWLNV-GDLZYMKVSA-N 582.679 1.758 30 40 KDEB C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CCC[C@]2(C)[C@@H]1CCC1=CCOC1=O 253532316 TZPGGHIYBMWPBI-WQMSNUBLSA-N 566.644 1.871 30 40 KDEB biogenic,in-vitro CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@H](C#N)c2nc(=O)c3cc(I)ccc3[nH]2)n1 6016726 UBKMOYTUNPUWPX-VIFPVBQESA-N 529.703 1.865 30 40 KDEB O=C(NCCO)c1cc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc3c(c2)OCCO3)cc1 100466413 BVDFDQSBXRRJHU-OOAXWGSJSA-O 523.482 1.800 30 40 KDEB N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc(-n5cncn5)cc4)CO[C@H]23)c1 4147817 GWJIPNBWWZWXKY-UWHLTILDSA-N 516.547 1.612 30 40 KDEB biogenic,in-vitro C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 255274824 WBQVRPYEEYUEBQ-OJVDLISWSA-N 838.941 1.218 30 40 KDEB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)N/N=C(/S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 3305830 GHVKUXXTNBOQPO-JXMROGBWSA-N 538.673 1.633 30 40 KDEB C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 98046819 JWJBTCFEULQLCF-SSEXGKCCSA-N 594.690 1.924 30 40 KDEB CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H](C/N=C/c2ccc(O)c3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2ccc(O)c3ccccc23)[C@@H]1O 217412158 OLPZZBWHABRAJU-GAWAADAHSA-N 692.718 1.394 30 40 KDEB C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)c(OC)c2)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 217373390 XIJRDFVGQVIJRO-TWUWCHPWSA-N 520.586 1.778 30 40 KDEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12C(=O)N(C)c1ccccc12 9374988 XDOWPLQYSBOJLA-VWLOTQADSA-N 513.572 1.682 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 408939524 BIGLCYUTGJYAGL-DYDJXISFSA-N 529.506 1.821 30 40 KDEB C=CCN1C(=O)NC(=O)[C@@](Cc2ccc3c(c2)OCO3)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 100743388 NZNQLCQHUFXWBR-DRGJWEBESA-N 504.543 1.490 30 40 KDEB biogenic Cc1nc(Nc2nc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)cs2)cc(C2CCN(CC#N)CC2)n1 585294407 QSSADRGLVNJVBH-UHFFFAOYSA-N 539.666 1.898 30 40 KDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1OC 12883621 UEOWMRCJIMMKLF-OADJVDCOSA-N 500.460 1.152 30 40 KDEB biogenic C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccccc1 70712266 OKOBRLKGAITLQQ-MOGNJTFLSA-N 546.602 1.879 30 40 KDEB biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc2c(c1)OCCO2 408946246 IGZJODBUGLTUDO-VZOVANTCSA-N 526.546 1.978 30 40 KDEB COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70692385 HBQDVVGLWGQNCP-WCKPGODHSA-N 613.708 1.736 30 40 KDEB biogenic CC(=O)OC[C@H]1O[C@@H](SC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70669919 RYCGKKQDCKHFEX-JCTDHXFVSA-N 536.511 1.471 30 40 KDEB biogenic O=C(COc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 102927821 GMYLFKJVSSIMFI-QMMMGPOBSA-N 546.395 1.841 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 97987828 FTDJXQXAQCDBPI-MHZLTWQESA-N 540.642 1.988 30 40 KDEB C=CCOc1c(Br)cc(C(C2C(=O)N(C)C(=S)N(C)C2=O)C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC 100344152 OHQQQOVAFFDIHH-UHFFFAOYSA-N 597.513 1.769 30 40 KDEB C=C1C[C@H]2[C@@](C)([C@@H]3C(=O)O[C@](C)(C(=O)OC)C(=O)[C@@]13C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)C(=O)C[C@@H](O)[C@]12C 248328567 BTGVTHAIJREEMO-QPFURCHPSA-N 534.602 1.538 30 40 KDEB biogenic,in-vitro CN(C)N=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21 2716156 XZLYPWKICDEFCY-UHFFFAOYSA-N 520.633 1.023 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)c(C)c(C)c(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70665744 WISNRTZWEVQXKX-ICYCJRDVSA-N 564.496 1.077 30 40 KDEB biogenic C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cc2C1=O 72139813 AOUADKSAGFSNID-UHFFFAOYSA-N 531.525 1.159 30 40 KDEB CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1076498650 QKEJRKXVLGOJMB-QNMAKQADSA-N 718.837 1.449 30 40 KDEB CCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@@H]1OCCO 8552163 HMFKFHLTUCJZJO-AYEHBTSNSA-N 522.676 1.998 30 40 KDEB endogenous,world COc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)cc1 16742415 DQGCNRSQNHRUOH-QHCPKHFHSA-N 529.615 1.856 30 40 KDEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 72102215 UGUHISUPIQMXCD-UHFFFAOYSA-N 577.015 1.749 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc2c(c1)OCCO2 408946248 IGZJODBUGLTUDO-YAIIYLDSSA-N 526.546 1.978 30 40 KDEB C=CCC1([C@@H]2c3c(cc4c(c3OC)OCO4)CCC23C(=O)N(C)C(=O)N(C)C3=O)C(=O)N(C)C(=O)N(C)C1=O 70673542 ZYPNJXVPAOPRGN-SFHVURJKSA-N 540.529 1.103 30 40 KDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 408939520 BIGLCYUTGJYAGL-BSKCCMASSA-N 529.506 1.821 30 40 KDEB C=CCn1c(SCC(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)COC)C[C@@H]2CC(C)C)nnc1-c1cccnc1 643913207 KXSUAHKZTJJKNZ-YIPGRGJBSA-N 648.827 1.884 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](Sc2c(O)c3c(c(O)c2S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)C(O)=C(O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 504206243 NLVYWUINCSLUED-GPFIZWIRSA-N 946.864 1.155 30 40 KDEB biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(O)c(OC)c1 408953771 OZHJOMNTPLYAQO-UXGPZQCPSA-N 544.561 1.930 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1 408955857 QXJWXHKJXBJJSF-SJLPXIOISA-N 559.532 1.830 30 40 KDEB C=CCn1c(=O)/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)s/c1=C(\C#N)C(=O)NC[C@@H]1CCCO1 97981808 WHFTTZBYUPMORP-LNJNANPZSA-N 550.622 1.743 30 40 KDEB CO/N=[N+](\[O-])C(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)/[N+]([O-])=N/OC 100236541 OGAOEHVFVOSDIM-AUYXYSRISA-N 504.499 1.542 30 40 KDEB CCCN1C(=O)/C(=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 245241950 UQWVGKMOTKDFJB-REHGZUOUSA-N 547.561 1.128 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O 70698470 AEFRIPKQXQSQCE-DAONOPKXSA-N 588.654 1.156 30 40 KDEB biogenic O=C(CCS)NCCCOCCOCCOCCCC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 71256101 FAIGSKRMFJUKFU-CNNODRBYSA-N 534.745 1.095 30 40 KDEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(N)=O 409408298 XLFVMTYJMKLZIR-MWDDYTRKSA-N 509.300 1.695 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)cc1 9403651 ILLHCKCTBFEFLP-NRFANRHFSA-N 502.545 1.638 30 40 KDEB C=CCNC(=S)NCCN(CCN(CCNC(=S)NCC=C)C(=S)NCC=C)C(=S)NCC=C 100934210 RZZVGEOWXGUEOV-UHFFFAOYSA-N 542.870 1.012 30 40 KDEB C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CC[C@@](C)(O)C=C 253389526 OIMUSOLEDHKDCV-UNKBBGJMSA-N 840.957 1.246 30 40 KDEB biogenic,in-vitro CC(C)(O)CCC(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 85902219 QCAZYVAEXLGYLV-LFBMOLMGSA-N 678.816 1.102 30 40 KDEB biogenic O=C(CNc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1 102924859 JVBCESITOLANDZ-MRVPVSSYSA-N 545.411 1.874 30 40 KDEB COC(=O)[C@@H]1O[C@@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 106041841 REVXPVUNZDHHOM-GEFUSKIYSA-N 535.424 1.997 30 40 KDEB CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2ccc(O)c3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2ccc(O)c3ccccc23)[C@@H]1O 79209936 OLPZZBWHABRAJU-ZZLNDKEGSA-N 692.718 1.394 30 40 KDEB CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 253529870 YPZBTERWDWUANF-CARMYWCWSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3)c2=O)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 1873497 RJYQTBZUMXVLTG-UDKWZTAFSA-N 519.495 1.717 30 40 KDEB C=C1[C@H]2CC[C@H]3[C@@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O 299817398 AQFATIOBERWBDY-CTZGXIIBSA-N 770.825 1.122 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 408954114 PFSFQGOVZXZMAP-SVRGBRSRSA-N 598.613 1.952 30 40 KDEB C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C(=O)O)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@@]2(C)[C@@]31CO1 958322930 WUOBHSFEEMFRHZ-PECWLDTOSA-N 562.612 1.458 30 40 KDEB CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H](COC(=O)C(C)C)[C@H](O)[C@H]1OC(=O)C(C)C 253529661 KSNWZOGDNCZVEN-DKXHKXFVSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro CC(=O)[C@]12CCC=CC(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)[C@H]5O[C@@]5(CCO1)[C@@H]2O)[C@]3(C)[C@]41CO1 1534684170 DRZCTJUHSSLCEB-GVMRAVLESA-N 544.597 1.711 30 40 KDEB CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 67903633 NAHTXVIXCMUDLF-YAMPSLFJSA-N 574.623 1.466 30 40 KDEB biogenic,in-vitro C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(S(N)(=O)=O)ccc21 100874762 BOMNCVREXADBLY-RWEWTDSWSA-N 593.709 1.740 30 40 KDEB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 103120531 CKKKJLZVBLVEPV-UHFFFAOYSA-N 546.602 1.652 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 408952405 OBDJPPAGZMZEAC-IGSAFADJSA-N 598.613 1.952 30 40 KDEB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1/C(=O)N(Cc2ccccc2)c2ccc(C)cc21 101024089 DUIATCQAKMZOAD-YZSJYJLQSA-N 595.605 1.919 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100495350 AEWMGXPPDBRKJB-XCKJFMNPSA-N 612.548 1.841 30 40 KDEB C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3c(C)cccn3c2=O)SC1=S 100861993 FUWLGMZTRXXMNN-BQGMYUGNSA-N 527.628 1.648 30 40 KDEB C=C1C[C@@H]2[C@@]3(C)[C@@H](O)CC(=O)C(C)(C)[C@H]3[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C 35459131 BTGVTHAIJREEMO-WMOOICDCSA-N 534.602 1.538 30 40 KDEB biogenic,in-vitro CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@@]56OCC(=CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)C[C@@H]5O[C@H](O)[C@H]6O 958317954 AJNHZNGIYWGSEM-GYWUVXBQSA-N 542.581 1.404 30 40 KDEB CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 85902223 QCAZYVAEXLGYLV-PVWVBXFKSA-N 678.816 1.102 30 40 KDEB biogenic C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98046812 XHKOLGMHBRXSEJ-SSEXGKCCSA-N 594.690 1.924 30 40 KDEB O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]2OS(=O)(=O)O[C@H]21)c1ccccc1 102579488 NUORHDQEVYHNDG-OSJYTEGDSA-N 537.510 1.862 30 40 KDEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 9046705 BNPXEZLNLSOQSA-HOGKFDNTSA-N 517.604 1.982 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)O 70698893 JAXNGXDDJMTFDU-XOKXCNQSSA-N 575.655 1.159 30 40 KDEB biogenic C[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)[C@](C)(O)CO 253532509 GGLFMIALTLLMEJ-AXRHHXGTSA-N 510.668 1.072 30 40 KDEB biogenic,in-vitro C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257491119 NEFYSBQJYCICOG-ZCAJRYQDSA-N 520.663 1.891 30 40 KDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1C(=O)O 408951916 NOUSXXHCNNCZJN-BWTAJLAQSA-N 512.519 1.905 30 40 KDEB COC[C@@H]1OC(=O)/C(=C/NCCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C 1772591782 OWPHUEMCKANAOZ-UTXCUDLDSA-N 531.558 1.915 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O 70698785 CJFWJTZSFGXLCL-VUEPXDBOSA-N 557.640 1.964 30 40 KDEB biogenic C=CCN1C(=O)N=C(O)/C(=C/Nc2ccc3c(c2)C[C@@]2(C(=O)N=C(O)N=C2O)[C@H]2CN(CC)CCN32)C1=O 107938602 XFFSMSYIBIKXJY-XSVZSIDJSA-N 521.534 1.551 30 40 KDEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 33355378 IGPGLTRVDWQVOS-DEOSSOPVSA-N 559.616 1.757 30 40 KDEB CSc1nc(O)c(/N=C(/C)C(C)=O)c(N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 104277296 UDNQFLXWXYNSSF-CWBFBDMCSA-N 570.577 1.081 30 40 KDEB CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253534314 CSVNMGCNZRUZHN-YAXNLKKASA-N 694.815 1.143 30 40 KDEB biogenic,in-vitro CC(C)CN(C(=O)COC(=O)COc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 62572072 GYHGCDYIBSNISO-UHFFFAOYSA-N 505.531 1.650 30 40 KDEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046896 PCCFSDSUPYWDKW-GDLZYMKVSA-N 580.663 1.534 30 40 KDEB C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 255243676 NEFYSBQJYCICOG-YNWGNOHGSA-N 520.663 1.891 30 40 KDEB COC(=O)/C(=N/N)[C@@H](C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O 5724116 PYLQDVINPHITIN-PZYVFGQASA-N 556.491 1.841 30 40 KDEB CN(C)c1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(N(C)C)cc3)CC2)cc1 8618719 DJMATXVVJBEHPV-RPCRKUJJSA-N 526.740 1.562 30 40 KDEB C=C1C[C@@H]2[C@@]3(C)[C@@H](O)CC(=O)C(C)(C)[C@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C 35459130 BTGVTHAIJREEMO-ILBRXOIESA-N 534.602 1.538 30 40 KDEB biogenic,in-vitro C=C(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 253534320 KISJFUMXCJBLJV-VESQWRQWSA-N 664.833 1.574 30 40 KDEB biogenic,in-vitro CCCN1C(=O)/C(=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 245241949 UQWVGKMOTKDFJB-OVHJGYHESA-N 547.561 1.128 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O 70698173 UOWIGSMAWPYABZ-ITFNWKMYSA-N 577.627 1.157 30 40 KDEB biogenic Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OB(c4ccccc4)O[C@@H]23)cc1 256680153 IWMSPUDWXWZADL-UDSSINMLSA-N 507.337 1.199 30 40 KDEB in-vitro COc1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)c(C)n(C[C@@H](O)COc3ccc(OC)cc3)c2=O)cc1 12947908 QKFFIBMYOSDPIP-MOPGFXCFSA-N 511.531 1.087 30 40 KDEB COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118922022 MGIVKUYJIOWVDB-YBCFBCJNSA-N 589.682 1.248 30 40 KDEB CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 253532123 CBGLETFGTARBGG-LLTQTCFZSA-N 524.563 1.515 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 408952413 OBDJPPAGZMZEAC-WOEPFXTOSA-N 598.613 1.952 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245241589 KFONTIKHSXOYMM-BOSWLXPASA-N 611.604 1.489 30 40 KDEB CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 263590072 WVTMNZAPPOMZST-JUWMQEHDSA-N 506.592 1.611 30 40 KDEB C=C(CCC1=C(C)[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4[C@H](O)C[C@]23C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 77257307 FTAAFHHJONDBNZ-YGQXXHCOSA-N 606.753 1.304 30 40 KDEB biogenic,in-vitro COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)N1CCOCC1 409408978 ZZQFFRCIRXKQRW-MFRYECHYSA-N 518.364 1.836 30 40 KDEB COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2c(O)ccc(O)c2C1=O 70665456 ZVAISTLFLDIJAR-ZWVSVPOPSA-N 582.536 1.151 30 40 KDEB biogenic COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)N1CCOCC1 409404750 LYDWUARPUOZBOW-HZVDNRATSA-N 518.364 1.836 30 40 KDEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 3323848 NOKRJCMAUHLBHG-UHFFFAOYSA-N 546.989 1.741 30 40 KDEB C=CCN1C(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)N=C1S 9433842 ZUZULGMRLSCVOD-FXFXYLOPSA-N 507.572 1.472 30 40 KDEB C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 95615165 URTQATADKAKTAX-RFJPXPNDSA-N 706.870 1.920 30 40 KDEB biogenic,in-vitro C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046818 FMJHSYRMYRRJFE-MHZLTWQESA-N 538.626 1.764 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc([N+](=O)[O-])ccc1O 408944054 GEXDWFMQRVABSW-KVKPUHJXSA-N 529.506 1.821 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)O 70697887 DKVKLDLZLZPOQA-DUEXNZGUSA-N 519.591 1.314 30 40 KDEB biogenic COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 70672692 RNKPFHSABYHPJW-HIWIFRIQSA-N 586.686 1.209 30 40 KDEB O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12 100029803 UEBCIOOKHXNTFD-UZYVYHOESA-N 554.536 1.698 30 40 KDEB CCCCN1C(=O)/C(=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 245241666 MIKMJPORDZACJY-HSCHPTASSA-N 561.588 1.519 30 40 KDEB C=C1[C@H]2CC[C@@H]3[C@@](CC[C@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@]34C)(C2)[C@H]1O 299817400 AQFATIOBERWBDY-XGJVLEKGSA-N 770.825 1.122 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=C1C(=O)Nc2ccccc21 408943484 FUIPQIBRJVLVMD-CTNGQTDRSA-N 509.519 1.529 30 40 KDEB CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O 2061000504 KQMZYOXOBSXMII-ISFBVWQPSA-N 893.740 1.025 30 40 KDEB C[C@@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 70698756 FSMVAOYEDATITI-COYPZXFVSA-N 561.628 1.271 30 40 KDEB biogenic CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 97954157 SAUARRHOSZLHSY-QFIPXVFZSA-N 544.586 1.756 30 40 KDEB CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)[C@@H](O)C(=O)O 70698013 QBTCPPVLMDFLMU-YRKZZZAXSA-N 589.682 1.909 30 40 KDEB biogenic C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C3\CCCCCN3)c1)CS2 16043474 CRKQHQUNIJHARY-VGSWGCGISA-N 508.622 1.873 30 40 KDEB Cc1c(NC(=O)/C=N/OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)n(-c2ccccc2)n1C 97980117 VITTYQCLBSDPQW-WGOQTCKBSA-N 540.602 1.849 30 40 KDEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@]12C(=O)N(C)c1ccccc12 98046774 XSOXOCMJBZFHJS-MUUNZHRXSA-N 568.652 1.368 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OB(c4ccccc4)O[C@H]23)cc1 256680161 IWMSPUDWXWZADL-USKVXJDGSA-N 507.337 1.199 30 40 KDEB in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(=O)O)cc1 408943206 FIMGPNVYIMOMGZ-GSKHPKCTSA-N 512.519 1.905 30 40 KDEB COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)c2=O)cc1 102929292 MDITVXTWXLZILC-QSOFFMSNSA-N 532.603 1.697 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1O 408939496 BIBMIJRPBLCWFQ-ICCTUEEJSA-N 514.535 1.921 30 40 KDEB CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 8740614 YQWHUKITNMPDLV-OAQYLSRUSA-N 500.577 1.242 30 40 KDEB CC(=O)Nc1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C\c3ccc(NC(C)=O)cc3)CC2)cc1 104062916 IFHJUQCETJSFJN-YXHOTNNGSA-N 554.706 1.347 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc2c(c1)OCO2 408957512 TWTHGXMITCKCFC-NUVLKBFTSA-N 512.519 1.936 30 40 KDEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 33355377 IGPGLTRVDWQVOS-XMMPIXPASA-N 559.616 1.757 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70665995 MPDYUGJKEZLSFR-OYQVZKCKSA-N 518.471 1.439 30 40 KDEB biogenic COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70698436 MGIVKUYJIOWVDB-PMKPDZEQSA-N 589.682 1.248 30 40 KDEB biogenic Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3OCO[C@H]23)cc1 100514722 YNZAAATWSNLIAG-CIAFKFPVSA-N 514.574 1.897 30 40 KDEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](OC(=O)/C(=C\C)CO)[C@H]3[C@]3(CO3)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 103899406 ARVIDAQMVLXQIX-DVOOVZNISA-N 516.543 1.721 30 40 KDEB CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(C(=O)O)s3)CC[C@H]12)c1csc(N)n1 100030364 KWQIQRREOXOQRF-HFJGBHOBSA-N 552.616 1.159 30 40 KDEB C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O 256294454 HETFKONAIXWFKC-JKFSPRSXSA-N 651.650 1.266 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 70699335 SDQKOBBVHBDGSU-HZMHIHLPSA-N 611.692 1.945 30 40 KDEB biogenic C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046813 HMYZYLPBRPVBBR-GDLZYMKVSA-N 580.663 1.534 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 102553621 ARDOAFDJGUJQAH-MOBKVPTQSA-N 516.572 1.784 30 40 KDEB CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)c1ccc(Cl)c(Cl)c1 104106026 KKYDDGPWFXRWOX-BVIAONOCSA-N 507.330 1.208 30 40 KDEB C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C 1775937720 BWGQYPVJEDNKGW-UHFFFAOYSA-N 683.833 1.344 30 40 KDEB CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCC 2061000840 XLNCEHRXXWQMPK-GKZACEOPSA-N 746.570 1.717 30 40 KDEB CN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 20390346 KPWPSSMYNVIWFI-MHZLTWQESA-N 505.527 1.499 30 40 KDEB COCCCn1c(=O)/c(=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)N1CCCC1 25423575 VOWRYTZEQTZPMI-CHNVPMJHSA-N 525.631 1.970 30 40 KDEB COc1ccc(C[C@@H](/N=C\c2ccc3c(c2)OCO3)C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 104249222 DYZDXADMEWEHNG-XJVXBEEFSA-N 603.636 1.095 30 40 KDEB C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1 1772572756 CMINWSPSBRREEO-UWJYYQICSA-N 525.606 1.278 30 40 KDEB NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 71328690 VFDYLVPNVMHPJL-RTBURBONSA-N 505.666 1.122 30 40 KDEB CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC 150571447 UNMJSSQZDQBGDS-OCFLPWLCSA-N 915.110 1.364 30 40 KDEB in-vitro CSc1nc(O)c(N=CC=Nc2c(O)nc(SC)nc2N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1 263593995 BXMMEHYIGJGYKP-JUUDZGJOSA-N 882.884 1.353 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 408954108 PFSFQGOVZXZMAP-IGSAFADJSA-N 598.613 1.952 30 40 KDEB COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1 8964836 DKTLXRGFGHOKLO-WYIOBNEKSA-N 521.534 1.054 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(N)=O)C(=O)O 70698472 AEFRIPKQXQSQCE-FOJGTCTBSA-N 588.654 1.156 30 40 KDEB biogenic CC1=C/C(=C(\c2cccc(N(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(N(CC(=O)O)CC(=O)O)C1=O 100114722 ABGGRHFTENUVAR-IMRQLAEWSA-N 614.585 1.595 30 40 KDEB CCCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C 6162561 YHBMHYNVNVACNZ-UHFFFAOYSA-N 504.594 1.993 30 40 KDEB N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@@H]1CCCO1 13134692 YLZXWOJECOAGHA-AWEZNQCLSA-N 502.535 1.289 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118919005 SDQKOBBVHBDGSU-FBYYDOADSA-N 611.692 1.945 30 40 KDEB CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O 504131709 JEECQCWWSTZDCK-OHOOGKLFSA-N 556.660 1.322 30 40 KDEB biogenic CC(C)(O)CCC(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 605854773 QCAZYVAEXLGYLV-ZSVKULKJSA-N 678.816 1.102 30 40 KDEB N#CC(C#N)([C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 100839851 SEUSGXXKUFZBGY-HDICACEKSA-N 502.399 1.996 30 40 KDEB C=CCn1c(=O)/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)NC[C@H]1CCCO1 585139621 WHFTTZBYUPMORP-LDQLXWKLSA-N 550.622 1.743 30 40 KDEB CC(C)CN(C(=O)CCC(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12863289 DYPQVRUMNDOIBY-QGZVFWFLSA-N 526.594 1.986 30 40 KDEB CCOC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O 13660717 SVCRHNYLPHXOJS-VCZMBVSDSA-N 507.568 1.293 30 40 KDEB COCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 102888206 FDGSERYHDNJIFJ-IFDPLDCXSA-N 513.572 1.526 30 40 KDEB CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)C(C)C)O[C@@H](CO)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 67911693 YPZBTERWDWUANF-FEHMXXHBSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 101098926 JQQNUABAYWLNAQ-HTWQWQLMSA-N 625.631 1.797 30 40 KDEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 102865772 ZDIQZBKXCUTQEL-MOBKVPTQSA-N 547.655 1.523 30 40 KDEB C=C1[C@@H](O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\CO 253534722 LQXBWISZLQEHPE-OULARUCHSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 104394836 IHDJAOSOHWMBRL-XSFVSMFZSA-N 545.552 1.708 30 40 KDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12 263583479 AIQRKHNHGVFETR-QGOLGLMYSA-N 885.018 1.978 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\[C@H]1C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O 408959203 YSMHTJIEQKVEMF-UVASDKCASA-N 638.703 1.840 30 40 KDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@@H]1C)C2=O 1547204217 UFCSWSIEXCTGEA-QZLRBWECSA-N 646.118 1.933 30 40 KDEB COc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(OC)c(OC)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 8809460 MNDMVMLKIWOSSL-NXUGVVLJSA-N 524.534 1.335 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N(C)C)o1 408944458 GNTLYSCDPMSGDS-VCGLIYPTSA-N 501.540 1.866 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 408959046 YCFTXHDLOIIAJV-CSSXIASOSA-N 574.503 1.729 30 40 KDEB CC(=O)Nc1ccc(N/N=C2/C(=O)c3c(cc(S(=O)(=O)O)cc3NC(C)=O)C=C2S(=O)(=O)O)cc1 100224499 SDWNNQSMINWEPK-LYBHJNIJSA-N 522.517 1.743 30 40 KDEB CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 95788019 QCAZYVAEXLGYLV-WINTYXKJSA-N 678.816 1.102 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 408938522 ANZCRSFZFGWYBL-VKYMBHKESA-N 574.503 1.729 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98046780 AQIZWWYFTDLCGF-GDLZYMKVSA-N 582.679 1.758 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 12861907 VZZJSFVYWFBQAC-CIXMOONTSA-N 532.634 1.661 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70669891 PCIKOXAOUDWGHD-PFKOEMKTSA-N 504.444 1.049 30 40 KDEB biogenic COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70698584 OYXIPJJPTAQWHI-WCKPGODHSA-N 611.692 1.512 30 40 KDEB biogenic COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)cc1 102556288 GVALGVQMSRJZTF-JBCNATCCSA-N 502.545 1.481 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 252679815 RNKPFHSABYHPJW-PIRQUKONSA-N 586.686 1.209 30 40 KDEB biogenic COC(=O)c1ccccc1NC(=O)CN(/N=C/c1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C 8439886 QAMHCHQRGOYHMK-VULFUBBASA-N 503.519 1.237 30 40 KDEB CS(=O)(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)CO[C@H](OCc2ccccc2)[C@@H]1OS(C)(=O)=O 104148615 GCYHWZHCVZGHPA-PXCRPINLSA-N 500.547 1.475 30 40 KDEB C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CC[C@@](C)(O)C=C 253389525 OIMUSOLEDHKDCV-UDFIVEFVSA-N 840.957 1.246 30 40 KDEB biogenic,in-vitro C=C(CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 77257306 FTAAFHHJONDBNZ-RJBXEVAUSA-N 606.753 1.304 30 40 KDEB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5537070 XZBKWPMVJDJJJR-KNOXWWKRSA-N 506.533 1.834 30 40 KDEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046870 SKFRFTFIIOWVII-LJAQVGFWSA-N 580.663 1.534 30 40 KDEB C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2OC)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 217404818 UGQWHTAYFDHAJJ-HQAUOVNASA-N 520.586 1.778 30 40 KDEB CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 101024094 DUIATCQAKMZOAD-TWVFGOBLSA-N 595.605 1.919 30 40 KDEB C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1CCC1=CCOC1=O 253532315 TZPGGHIYBMWPBI-KNDFZNLNSA-N 566.644 1.871 30 40 KDEB biogenic,in-vitro C=CCn1c(SCC(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)COC)C[C@@H]2CC(C)C)nnc1-c1ccncc1 643913279 OXDOQWYENIGJMW-YIPGRGJBSA-N 648.827 1.884 30 40 KDEB C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@H]2C[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 38139519 LABWQTNVUKYYIP-MWFFHDEMSA-N 582.731 1.398 30 40 KDEB biogenic,in-vitro COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70692384 HBQDVVGLWGQNCP-VGGNONKWSA-N 613.708 1.736 30 40 KDEB biogenic CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046792 SULIFWLDVAWFAW-GDLZYMKVSA-N 582.679 1.758 30 40 KDEB CS(=O)(=O)OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]1[C@H]1O[C@H](c2ccccc2)O[C@H]1COS(C)(=O)=O 104108311 AIGIWGDJKSCQKD-KKFDQILXSA-N 514.574 1.904 30 40 KDEB CCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H](CO)O[C@@H]1O[C@@]1(CO)O[C@@H](CO)[C@@H](O)[C@H]1OC(=O)C(C)C 67911698 YPZBTERWDWUANF-LJTDCQPGSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70698633 CFLCVZYYLWQWQG-STNLGWHOSA-N 533.618 1.702 30 40 KDEB biogenic CCCCN1C(=O)/C(=N/O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 59527716 MIKMJPORDZACJY-LOJWRABXSA-N 561.588 1.519 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98046779 AQIZWWYFTDLCGF-LJAQVGFWSA-N 582.679 1.758 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O)cc1O 408951753 NLFPNDOYSLDTMF-AYCRRAHRSA-N 500.508 1.618 30 40 KDEB CN(C)S(=O)(=O)c1cccc(C(=O)N/C(S)=N\NS(=O)(=O)c2ccc(Br)cc2)c1 3262418 PBAOXXZQKIBWLD-UHFFFAOYSA-N 521.440 1.609 30 40 KDEB CC(=O)OCCOC[C@H]1O[C@H](S)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCCOC(C)=O)[C@@H]1OCCOC(C)=O 150352488 VXMYFAXFNLWSRM-RHQZKXFESA-N 628.908 1.582 30 40 KDEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 100837199 FGTCUHQMCJOILJ-XMMPIXPASA-N 556.641 1.403 30 40 KDEB COc1ccc(C[C@@H](/N=C\c2ccc3c(c2)OCO3)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 104249211 DYZDXADMEWEHNG-STVWDNSOSA-N 603.636 1.095 30 40 KDEB CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O 118917696 NGECZSLVPXAILM-ULJHOUCQSA-N 564.676 1.173 30 40 KDEB C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@@H]1O 253499134 QITDIWRKOXBKAM-SPYZQCTFSA-N 534.646 1.635 30 40 KDEB biogenic N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4cccc(N5CCOCC5)c4)CO[C@H]23)c1 4147801 FQZSPLYNNYOTIN-MYDTUXCISA-N 534.602 1.868 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118921927 HBQDVVGLWGQNCP-KHXZRIKOSA-N 613.708 1.736 30 40 KDEB CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1csc(N)c1 101645993 YHXSMTDUJBWRBI-HAHDJJADSA-N 526.647 1.372 30 40 KDEB COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C(=O)[C@]1(C)[C@@H]1CC[C@]3(C)[C@H](CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@H]23 67911517 QBOFNNDGXMMAOI-KVUVKGCYSA-N 560.596 1.879 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H]1O[C@@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 110345760 REVXPVUNZDHHOM-ZQUJLCMKSA-N 535.424 1.997 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](CS)C(=O)O 150344857 JDNGDIDURZRTFM-VZXVBROPSA-N 664.818 1.753 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(=O)OC)c(OC)c1 408955578 QQQWKQCGTKKYJL-LCPQEUCBSA-N 586.598 1.768 30 40 KDEB C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O 70673504 JVAQUBFZUTVVMY-DKOOEKKHSA-N 577.715 1.643 30 40 KDEB biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(=O)O)c(OC)c1 408951178 MVEHUHCEABMFPW-MMTOYOJNSA-N 572.571 1.679 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 118919004 LMIRQZZJACVUIA-UVLJTUKGSA-N 559.612 1.720 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(=O)OC)c(OC)c1 408955577 QQQWKQCGTKKYJL-LBQZEGPRSA-N 586.598 1.768 30 40 KDEB C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@@]2(C)[C@@]31CO1 1534684189 MTCJPNLHWBJVAG-XEXPYFMWSA-N 548.629 1.366 30 40 KDEB C=C(CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 77257303 FTAAFHHJONDBNZ-FJKSFEBCSA-N 606.753 1.304 30 40 KDEB biogenic,in-vitro Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H]3[C@H](COS(=O)(=O)c4ccc(C)cc4)OCO[C@H]23)cc1 85569083 GDTIUDCPGLAYJW-FNAHDJPLSA-N 514.574 1.897 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2 408952007 NSUGMHSZACGCCV-UDLQBDEKSA-N 557.516 1.844 30 40 KDEB COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]45O[C@]35[C@H]3C(=O)[C@@H](O)[C@]1(C)C[C@@]32O 253389614 SZIDPCXTWHHMAY-NLSRQXAKSA-N 516.543 1.063 30 40 KDEB biogenic,in-vitro CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12 2061000380 AIQRKHNHGVFETR-GCQQTFHCSA-N 885.018 1.978 30 40 KDEB CC(=O)O[C@@H]1[C@H]2[C@H]([C@@H](C)C=C3OC(=O)[C@](C)(O)[C@]32C)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H]([C@H](O)C(=O)[C@@H]4C[C@H]5O[C@H]5[C@@H](OC(C)=O)[C@]43C)[C@@H]12 2061000973 PTTJLTMUKRRHAT-ZFCZQWINSA-N 702.750 1.413 30 40 KDEB CO[C@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](O)C(C)=C[C@@H](C)[C@H]1O)C2=O 306146325 FQHAJOLMHIBHDX-FWSDEMNCSA-N 502.608 1.618 30 40 KDEB in-vitro C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O 118918850 CGAKIHUDGZMGAF-AWLBFBIISA-N 560.644 1.587 30 40 KDEB COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C(=O)[C@]1(C)[C@@H]1CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@]13O[C@H]23 67911521 QBOFNNDGXMMAOI-BQQSHGBYSA-N 560.596 1.879 30 40 KDEB biogenic,in-vitro Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2C[C@@H](O)COc1ccccc1 6444785 BRHRGTDAIBOBAE-BYXSLANXSA-N 529.351 1.777 30 40 KDEB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C3\CCCCCN3)c1)CS2 16043473 CRKQHQUNIJHARY-VGOFRKELSA-N 508.622 1.873 30 40 KDEB Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1ccc(C(=O)O)c(O)c1 104147610 JYLCTNDRBSXZAC-HMAPJEAMSA-N 514.578 1.908 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102563357 UJNSZHDLSCPXLJ-MRJHHRETSA-N 531.543 1.684 30 40 KDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409358112 KHWKJRRYXIGXGR-UHFFFAOYSA-N 564.336 1.835 30 40 KDEB CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 100797830 GTQCHJYVKDXMRU-KTYOCLRGSA-N 566.729 1.108 30 40 KDEB CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 263633145 ZCCUWMICIWSJIX-AUUYWEPGSA-O 685.708 1.220 30 40 KDEB CC(C)C1=CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 253856406 YRQJYHITIWJZQN-PGJHNFKZSA-N 792.960 1.676 30 40 KDEB biogenic,in-vitro C=CCN1C(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)N=C1S 9302789 ZUZULGMRLSCVOD-QIPRVMPFSA-N 507.572 1.472 30 40 KDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2C[C@H](O)COc1ccc(Br)cc1 97949495 XCVXLPAUNDSQSG-CJEGQJQSSA-N 529.351 1.777 30 40 KDEB COc1ccc(NS(=O)(=O)c2cc(NN=C3C(=O)NC(=O)NC3=O)ccc2OC)cc1Br 72135810 LWZPSFIUQXHHMS-UHFFFAOYSA-N 526.325 1.401 30 40 KDEB CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(C(=O)O)s3)CC[C@@H]12)c1csc(N)n1 100030372 KWQIQRREOXOQRF-ABTDTHJOSA-N 552.616 1.159 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 118923652 AIHZHCQTJZXZEQ-SRJCWFPLSA-N 534.650 1.956 30 40 KDEB CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H](C/N=C/c2ccc(O)c3ccccc23)[C@H](CO)O[C@H](O)C/N=C/c2ccc(O)c3ccccc23)[C@@H]1O 217412068 OLPZZBWHABRAJU-KWLYMXFDSA-N 692.718 1.394 30 40 KDEB C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@@H]1O 253499135 QITDIWRKOXBKAM-UGEBQRKRSA-N 534.646 1.635 30 40 KDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1 408945907 HVZJJYUPLYXWRP-ZXLOOTFSSA-N 611.656 1.867 30 40 KDEB C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222931917 DBRKYCAZRNVBLY-FQEVSTJZSA-N 531.631 1.814 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-] 408952336 NYQANRWRZMRGOA-PSTCCKRPSA-N 611.656 1.867 30 40 KDEB CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@@]56OCC(=CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)C[C@@H]5O[C@H](O)[C@@H]6O 958317955 AJNHZNGIYWGSEM-MNCCSRTQSA-N 542.581 1.404 30 40 KDEB Cc1cc(NS(=O)(=O)c2ccc(N/N=C(\C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)no1 102949517 RIWZZQNJQDVPEF-JJIBRWJFSA-N 503.522 1.361 30 40 KDEB CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1 255983901 KRTGQDGIPNXUGP-UTKZUKDTSA-O 603.703 1.293 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540534 JUYTXQUQJZLUEY-MERXZDIISA-N 520.520 1.107 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N2CCOCC2)o1 408943189 FHAINZYXTZBXST-ZUDSGTIFSA-N 543.577 1.637 30 40 KDEB CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H]1O 514287962 RLHRLBNJCYNCSY-DOWBSKDJSA-N 550.642 1.130 30 40 KDEB biogenic,in-vitro COC(=O)/C(=N\N)[C@H](C(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O 5724024 OBYALTOTXPFLHX-XLDIVHTASA-N 521.273 1.917 30 40 KDEB CO[C@H]1C[C@@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O 252462399 RZPAKFUAFGMUPI-IRPIADHHSA-N 687.868 1.909 30 40 KDEB biogenic CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC 245224402 WBPYTXDJUQJLPQ-OEGKLYBRSA-N 916.112 1.834 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1C(=O)O 408951921 NOUSXXHCNNCZJN-GZQRCTHYSA-N 512.519 1.905 30 40 KDEB C[C@@H](OC(=O)ON1C(=O)CCC1=O)c1cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)ccc1[N+](=O)[O-] 575410912 APFWBUQXFFFWPE-NDEMEQMYSA-N 810.880 1.788 30 40 KDEB N#C/C(C(=O)NCCN1CCOCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 97981745 CBDCVEDGABHWNQ-YVTGISGXSA-N 526.565 1.452 30 40 KDEB Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1 100362624 SLAJWLVVCNTORR-INIZCTEOSA-N 525.584 1.078 30 40 KDEB O=C(CCOCCOCCN(CCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CCC1=O 725325761 KUJNKGPVOIXRHI-UHFFFAOYSA-N 818.833 1.603 30 40 KDEB CC(=O)Nc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)O)cc3NC(C)=O)C=C2S(=O)(=O)O)cc1 2356096469 SDWNNQSMINWEPK-UHFFFAOYSA-N 522.517 1.743 30 40 KDEB CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@@]5([C@H](O)CO)OCCC(=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@H]5O 1534691079 RCKHNABQBNIFRB-JFUBILDXSA-N 544.597 1.040 30 40 KDEB C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C(=O)O)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@@]2(C)[C@]31CO1 958322932 WUOBHSFEEMFRHZ-WQOQSQMXSA-N 562.612 1.458 30 40 KDEB CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc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biogenic CO[C@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1O)C2=O 102813287 XYFFWTYOFPSZRM-IAZUVWNESA-N 545.633 1.721 30 40 KDEB C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@H]2C[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 253389432 LABWQTNVUKYYIP-GHJQESOASA-N 582.731 1.398 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(O)c(OC)c1 408953766 OZHJOMNTPLYAQO-NSCYZXDASA-N 544.561 1.930 30 40 KDEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C/NCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@@H]1C)C2=O 1547204216 UFCSWSIEXCTGEA-JLRGLZMBSA-N 646.118 1.933 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)cc1 9403649 ILLHCKCTBFEFLP-OAQYLSRUSA-N 502.545 1.638 30 40 KDEB CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(C(=O)O)s3)CC[C@H]12)c1csc(N)n1 100030376 KWQIQRREOXOQRF-VQSGLWAOSA-N 552.616 1.159 30 40 KDEB CCCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 252448888 MIKMJPORDZACJY-AJAUPPTRSA-N 561.588 1.519 30 40 KDEB O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12 725325710 VLDILOCSPCYAIX-PXLJZGITSA-N 793.945 1.826 30 40 KDEB C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 1569989208 DBOVHQOUSDWAPQ-PRYCNWQVSA-N 586.546 1.057 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 16742446 JXQFGDJHYUANAF-AREMUKBSSA-N 526.615 1.598 30 40 KDEB CO[C@H]1[C@H](O)[C@@H](O[C@@H]2CC[C@]3(C)[C@@H](CC[C@]45O[C@]46CC=C(C4=CC(=O)OC4)[C@]6(C)CC[C@@H]35)C2)O[C@@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1077996758 ULJZNLQMTRZTJF-ADXMUPJTSA-N 692.799 1.015 30 40 KDEB biogenic C=CCOC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC=C 4887066 CAIITVOQIKRINR-XSLAGTTESA-N 562.521 1.408 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(O)c(OC)c1 408953772 OZHJOMNTPLYAQO-YBCQCJFKSA-N 544.561 1.930 30 40 KDEB CS(=O)(=O)O[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@H](OCc2ccccc2)[C@@H]1OS(C)(=O)=O 104252178 ILNRPGCZMNYOCF-NALHQMNBSA-N 514.574 1.732 30 40 KDEB CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O 299817141 GIBFPJNAJXVEBO-GTPOSHDTSA-N 987.886 1.539 30 40 KDEB in-vitro CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/NC(=O)S[C@H]3CC(=O)OC)NC2=O)cc1 16778992 AHJRLUIVSDSWQS-STQMWFEESA-N 507.550 1.481 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98045764 DUBUCBAWWVQSMD-GDLZYMKVSA-N 582.679 1.758 30 40 KDEB C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 198176518 XNKCCCKFOQNXKV-YZHZYEHBSA-N 651.794 1.864 30 40 KDEB Cc1ccc(S(=O)(=O)OCCOCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 1777699077 PDJTUNUXHWLYAY-IBGZPJMESA-N 515.544 1.230 30 40 KDEB CNc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)/C(=N/OC)c4csc(N)c4)[C@H]3SC2)s1 3097993 WLSNXIXPZQMDEO-FYNOTNEYSA-N 541.662 1.105 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H]3[C@H](COS(=O)(=O)c4ccc(C)cc4)OCO[C@@H]23)cc1 85569090 GDTIUDCPGLAYJW-MYGLTJDJSA-N 514.574 1.897 30 40 KDEB CCCN1C(=O)/C(=N\O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 101098907 UQWVGKMOTKDFJB-KMSREESMSA-N 547.561 1.128 30 40 KDEB Oc1ccc(I)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 15222948 OMOZVLHKWZXUCX-UDWIEESQSA-N 511.324 1.301 30 40 KDEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/NC(=O)S[C@H]3CC(=O)OC)NC2=O)cc1 16778994 AHJRLUIVSDSWQS-QWHCGFSZSA-N 507.550 1.481 30 40 KDEB COC(=O)[C@@]12OC[C@]34[C@H]1[C@H](OC(=O)/C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)=C(O)C(=O)C[C@@]1(C)[C@H]4[C@H](O)[C@@H]2O 59364556 IRQXZTBHNKVIRL-CTSKJPGOSA-N 548.585 1.153 30 40 KDEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 104214151 ZVRONVSXWSZLRU-ZHHPLPSFSA-N 513.616 1.999 30 40 KDEB C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@@H]2CC[C@@H]1C3 1565749094 AQFATIOBERWBDY-VODSPJBASA-N 770.825 1.122 30 40 KDEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 8618610 HUDHPOXZMUHYAB-VNIVVRAOSA-N 542.541 1.290 30 40 KDEB in-vitro C/C(CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C/C(C)=N\NC(N)=S)cc2)cc1)=N/NC(N)=S 33354629 QQMNUXIAFZGMDW-GACBQCINSA-N 556.717 1.445 30 40 KDEB C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222700065 XHDGLJGMABCUKT-FQEVSTJZSA-N 501.605 1.806 30 40 KDEB CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 118931297 PQZVBIJEPVKNOZ-SGODHWRNSA-N 504.620 1.709 30 40 KDEB biogenic,in-vitro CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc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c1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 408939499 BIGLCYUTGJYAGL-AYCRRAHRSA-N 529.506 1.821 30 40 KDEB N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C\c2ccc(C#N)cc2)c(=O)n1-c1ccc(Cl)cc1 34688383 ISKPPLWRUPLDFA-QSOFFMSNSA-N 520.014 1.376 30 40 KDEB C=C[C@H]1[C@@H](OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(-c4cccc(O)c4)c(O)c3)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 100794741 FWSMZQZCMSGCCU-OCNMAIOLSA-N 586.546 1.057 30 40 KDEB C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238733237 ZVUKZMWLRYNENB-AJWRWBMMSA-N 528.639 1.043 30 40 KDEB biogenic,in-vitro CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@@]5([C@H](O)CO)OCCC(=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@@H]5O 1534691081 RCKHNABQBNIFRB-ZITCUWBFSA-N 544.597 1.040 30 40 KDEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 5085471 HUDHPOXZMUHYAB-UDWCJFKDSA-N 542.541 1.290 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O)cc1O 408951756 NLFPNDOYSLDTMF-BSKCCMASSA-N 500.508 1.618 30 40 KDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 8969975 CJFHOFCIRXZKKM-IFDPLDCXSA-N 512.588 1.051 30 40 KDEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 38169142 ICEBGXPYWDKHRT-RGVLZGJSSA-N 509.321 1.367 30 40 KDEB C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccc(C)cn3c2=O)SC1=S 2370671 WUUODRCZUWKDQU-CCAPLTMGSA-N 513.601 1.258 30 40 KDEB COC(=O)/C(=N\Nc1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)/C(=N/Nc1ccc(C)cc1)C(=O)OC 3174233 UJCQVTWYTYZMCI-SIHVKLMXSA-N 524.577 1.588 30 40 KDEB COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@@H](O)[C@H]1O)OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24 299817564 IRQXZTBHNKVIRL-WIDYMITBSA-N 548.585 1.153 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc([N+](=O)[O-])ccc1O 408944057 GEXDWFMQRVABSW-ZSQDOOEGSA-N 529.506 1.821 30 40 KDEB CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(C(=O)O)s3)CC[C@@H]12)c1csc(N)n1 100030361 KWQIQRREOXOQRF-UMSYQNBHSA-N 552.616 1.159 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(O)c1 102892164 DGGKFXMKIHVASO-MRJHHRETSA-N 502.545 1.481 30 40 KDEB C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@]31CO1 1534684188 MTCJPNLHWBJVAG-JCNNLHHISA-N 548.629 1.366 30 40 KDEB C#CCOCCOCCOCCOCCNC(=O)CCCOc1cc([N+](=O)[O-])c([C@H](C)OC(=O)ON2C(=O)CCC2=O)cc1OC 575409774 AOWMPLACVFKCJJ-NRFANRHFSA-N 653.638 1.856 30 40 KDEB CN(C)[C@@H]1C(O)=C(C(=O)NCNC2CC(C)(C)N(O)C(C)(C)C2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12 8652807 IPZKPTIQOAABIX-PIAUCLTISA-N 628.723 1.374 30 40 KDEB CC(C)(CO)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118919125 FLRUXAUWDKIEPL-ZHQCVSBYSA-N 533.662 2.000 30 40 KDEB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21 16011797 HTDWURKTYZHNCE-ZFUOYSMOSA-N 503.584 1.916 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118921934 OYXIPJJPTAQWHI-KXEBTFFPSA-N 611.692 1.512 30 40 KDEB CNc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)c4)[C@@H]3SC2)s1 6878966 WLSNXIXPZQMDEO-TZJPTUFISA-N 541.662 1.105 30 40 KDEB COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1cc(O)nc3c(C#N)cnn13)n2C[C@@H]1CCCO1 36615172 ISBDMMGDLBMNGN-HNNXBMFYSA-N 507.532 1.978 30 40 KDEB COC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C\[C@H](C)[C@@H](O)[C@H](C[C@@H](C)CC1=C(N)C(=O)C=C(N)C1=O)OC 104190313 RSEUDHKDKIAVEF-GZXMZFGJSA-N 577.675 1.723 30 40 KDEB C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@@H](C)O)C(=O)C2=CN1[C@@H](CCC(N)=O)C(=O)O 1772591253 OTHNXWAPZRPPQA-VDPGIPAQSA-N 577.030 1.946 30 40 KDEB CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(N)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-] 101384418 WCDZBVLKEAHTLC-UHFFFAOYSA-N 614.609 1.765 30 40 KDEB CC(=O)N[C@@H](CC(=O)O)C(=O)N/C(CCC(=O)O)=C(/O)N=C(C(=O)N[C](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(C)C 1560405211 QHHCDWWKDIDNCH-SFHVURJKSA-N 726.594 1.658 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CS)C(=O)O 70692218 LRGJJVGQFYZUIF-FTAMWEBHSA-N 563.669 1.820 30 40 KDEB biogenic COC(=O)[C@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OC)S(=O)(=O)C(=NNc2ccc(C)cc2[N+](=O)[O-])S1(=O)=O 102479547 NCCMNKBJPPKWGU-OMKBGSMGSA-N 569.570 1.305 30 40 KDEB COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O 101021364 IRQXZTBHNKVIRL-XCDCPSHVSA-N 548.585 1.153 30 40 KDEB CS(=O)(=O)OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@H](c2ccccc2)O[C@H]1COS(C)(=O)=O 104108303 AIGIWGDJKSCQKD-KNPYFFGGSA-N 514.574 1.904 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C(=O)O)[C@@H](C)O 150344826 JFLGWYQHQKEMMN-QSTHYYJUSA-N 662.777 1.204 30 40 KDEB C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](OC(C)=O)C1=C(C)C2=C(C=CC(=O)OC2(C)C)[C@@H](O)[C@@]13C 31160778 YYURFDVGAGACQP-ABLXFGBHSA-N 514.527 1.352 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@]3(O)[C@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CC[C@H]4[C@]13C 100061281 SZIDPCXTWHHMAY-OMYBSMLCSA-N 516.543 1.063 30 40 KDEB biogenic,in-vitro CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046777 GUXGVZVTXXLNKH-NDEPHWFRSA-N 568.652 1.368 30 40 KDEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409362327 UEGURYWBOJXUNU-UHFFFAOYSA-N 508.272 1.852 30 40 KDEB C[C@@]12C[C@@H]3OC(=O)[C@H]1CO[C@@]14O[C@@]5([C@@H]2C1=O)[C@](O)(CC[C@@H]1[C@H]4CC=C2CC=CC(=O)[C@@]21C)C(=O)O[C@]35C 103941733 HVTFEHJSUSPQBK-NIZOYZHZSA-N 510.539 1.557 30 40 KDEB in-man CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1O 408939494 BIBMIJRPBLCWFQ-GZQRCTHYSA-N 514.535 1.921 30 40 KDEB Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 12867404 ROKTTYBIGUEETE-WCWDXBQESA-N 506.650 1.687 30 40 KDEB C=C[C@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(C)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 67910582 LINZNJXGWREWCZ-GIHAENCXSA-N 520.531 1.200 30 40 KDEB biogenic,in-vitro NS(=O)(=O)c1ccc(N/N=C/c2cccc(/C=N/Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 102984473 LUDSQGZCAHAZNF-ASIDMNOUSA-N 562.546 1.690 30 40 KDEB CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC1[C@@H](O)[C@@H](OP(=O)(O)O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 150339865 QXHVLVSULWMTCV-CNKNJUASSA-N 746.570 1.717 30 40 KDEB in-vitro COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1OC 13232336 AXUVDLUWFATSNL-BXNHQAKUSA-N 508.535 1.635 30 40 KDEB CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 118931295 PQZVBIJEPVKNOZ-QWAZRYCDSA-N 504.620 1.709 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(=O)OC)cc1 408957288 SPSBYNACCXMPNK-HRKNMCDASA-N 556.572 1.759 30 40 KDEB C#CCOCCOCCOCCOCCNC(=O)CCCOc1cc([N+](=O)[O-])c([C@@H](C)OC(=O)ON2C(=O)CCC2=O)cc1OC 575409775 AOWMPLACVFKCJJ-OAQYLSRUSA-N 653.638 1.856 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 118918938 VZZJSFVYWFBQAC-OPDUVMNUSA-N 532.634 1.661 30 40 KDEB CCOc1cc(Br)c(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311184 ZTUGJYAMTZVZPT-XDZPDYPGSA-N 551.437 1.949 30 40 KDEB CO[C@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@H]1O)C2=O 102813286 XYFFWTYOFPSZRM-XMVPRHPTSA-N 545.633 1.721 30 40 KDEB CN1CCN(C(=O)CS(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])CC1 102925984 OJORATHSEFBGMU-UHFFFAOYSA-N 559.438 1.707 30 40 KDEB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1 17527679 RVXVEUZNTIDDKX-UHFFFAOYSA-N 536.632 1.706 30 40 KDEB CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O 49601784 CBGLETFGTARBGG-RPTNJEFSSA-N 524.563 1.515 30 40 KDEB biogenic,in-vitro CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NCC(C)(C)[C@H](O)C(=O)O 79216761 MTBFHORQMJSTRY-NCRMUOTGSA-N 690.831 1.841 30 40 KDEB biogenic C[C@H](O)[C@@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@]3(O)C4=CC(=O)[C@H]5C[C@H](O)[C@H](O)C[C@@]5(C)[C@H]4CC[C@@]23C)OC(=O)[C@@H]1C 2060990705 RPCTUYZLPGGPJD-CVQSHZGKSA-N 520.663 1.891 30 40 KDEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046872 BLPHASMZXBTFGI-HHHXNRCGSA-N 538.626 1.764 30 40 KDEB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)c1nc2ccc([N+](=O)[O-])cc2nc1O 101388383 ZHGRBNLMLOCOOQ-HNNXBMFYSA-N 508.359 1.057 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](SC2=C(C)C(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70680386 GNJHNWWHVDYSPY-ZJHKXHAFSA-N 550.538 1.862 30 40 KDEB biogenic CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 102324062 LGJOIVKBEGHIQA-VUNHVOSISA-N 581.578 1.610 30 40 KDEB CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C(=O)c1ccc(Cl)c(Cl)c1 104106018 KKYDDGPWFXRWOX-ZWGXLLDQSA-N 507.330 1.208 30 40 KDEB C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]3O[C@H]3CC[C@]4(C=O)[C@H]5CC=C6[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@@H]4C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 253389289 GGYFTLUVQMVCMN-VZBVMXEMSA-N 911.092 1.550 30 40 KDEB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 102486966 ZBMKIAUSAXAXLE-HOGKFDNTSA-N 514.604 1.476 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 70699343 SDQKOBBVHBDGSU-QAALORLYSA-N 611.692 1.945 30 40 KDEB biogenic COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(O)c1 102890722 JOLXCQMBACATDB-HOGKFDNTSA-N 516.572 1.871 30 40 KDEB CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]45O[C@]46CC[C@H](C(C)=O)[C@]6(C)[C@@H](O)[C@H](O)[C@@H]35)C2)O[C@@H](C)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1O 1078028737 WGOHWIVFCMYBJP-UAGYRKDKSA-N 668.821 1.853 30 40 KDEB biogenic C=C(CCC1=C(C)[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@]23C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 77257310 FTAAFHHJONDBNZ-SQBYUMJDSA-N 606.753 1.304 30 40 KDEB biogenic,in-vitro C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3c(C)cccn3c2=O)SC1=S 100861990 FUWLGMZTRXXMNN-WISAJEAXSA-N 527.628 1.648 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](CCC(N)=O)C(=O)O 217346611 OIKRAKPYDRLIKA-VTLRVJBUSA-N 689.803 1.088 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1 408945903 HVZJJYUPLYXWRP-XQGAZVOYSA-N 611.656 1.867 30 40 KDEB COC(=O)[C@@]12[C@@H]3[C@@H]4OC(=O)[C@]3(C)C[C@H]3[C@]1(C)[C@H](C=C1C(=CC(=O)OC1(C)C)[C@@]31CO1)O[C@]2(O)[C@@H](C)O4 1772591547 DVNMUVHPUGDIPW-AEKDUKEVSA-N 502.516 1.154 30 40 KDEB COc1ccc(OC[C@@H](O)Cn2c(C)c(C#N)c(=O)n(C[C@@H](O)COc3ccc(OC)cc3)c2=O)cc1 12947891 QKFFIBMYOSDPIP-RBUKOAKNSA-N 511.531 1.087 30 40 KDEB O=C(CNc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 102924861 JVBCESITOLANDZ-QMMMGPOBSA-N 545.411 1.874 30 40 KDEB C[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C)[C@@](C)(O)CO 253532508 GGLFMIALTLLMEJ-APFRKSDISA-N 510.668 1.072 30 40 KDEB biogenic,in-vitro C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70698116 HAZIQSRGUCLJBT-WWIHVYHZSA-N 531.602 1.478 30 40 KDEB biogenic C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C3\CCCCCN3)c1)CS2 16043475 CRKQHQUNIJHARY-HTAPYJJXSA-N 508.622 1.873 30 40 KDEB COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]45O[C@]35[C@H]3C(=O)[C@@H](O)[C@]1(C)C[C@]32O 67903452 SZIDPCXTWHHMAY-WXVXFWMLSA-N 516.543 1.063 30 40 KDEB biogenic,in-vitro O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]2OS(=O)(=O)O[C@@H]12)c1ccccc1 102579484 NUORHDQEVYHNDG-YIKPNSEUSA-N 537.510 1.862 30 40 KDEB C=C(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 253534321 KISJFUMXCJBLJV-YKNPJFAGSA-N 664.833 1.574 30 40 KDEB biogenic,in-vitro CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O)C2=O 253794828 XYFFWTYOFPSZRM-NEGVDHAJSA-N 545.633 1.721 30 40 KDEB investigational C=CCOC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)OCC=C 4887067 CAIITVOQIKRINR-MHORFTMASA-N 562.521 1.408 30 40 KDEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 16742413 SDBQVOAVPUTZJQ-SANMLTNESA-N 526.615 1.598 30 40 KDEB CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CS[C@H]12)c1csc(N)n1 34306485 KMIPKYQIOVAHOP-OYDMTHCQSA-N 506.591 1.293 30 40 KDEB Cc1cc(Nc2nc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 585294953 WLMQDVSIRMKPFO-IBGZPJMESA-N 539.666 1.898 30 40 KDEB COC(=O)[C@]12[C@@H]3[C@@H]4OC(=O)[C@]3(C)C[C@@H]3[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=C[C@H](O[C@]1(O)[C@H](C)O4)[C@]32C 1772591550 DVNMUVHPUGDIPW-WXGGAWTOSA-N 502.516 1.154 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](Oc2cccc(C=C(C(C)=O)C(C)=O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496744 ZJPGBSAAIQFTSY-ZLILOBPGSA-N 534.514 1.710 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 252448877 JQQNUABAYWLNAQ-AXJKQGMASA-N 625.631 1.797 30 40 KDEB N#Cc1c(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc2c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c1ccc(OC[C@H](O)Cn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 8387149 HGFMDSFGZGWQGH-OAHLLOKOSA-N 503.519 1.194 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 70697005 SZMXBLNRSKSXJT-UVLJTUKGSA-N 557.596 1.496 30 40 KDEB biogenic Cc1cc(I)cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 408974491 ANZJQLDQWPKFPQ-CIAFOILYSA-N 525.351 1.609 30 40 KDEB C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046817 FMJHSYRMYRRJFE-HHHXNRCGSA-N 538.626 1.764 30 40 KDEB CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\[C@]2(C)O[C@@H]2[C@H]1C 104186570 PYLRKBRNWXMGSG-ZNIHOKBCSA-N 597.746 1.641 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 408942546 DTYXOJMYVGRUFX-IKIJFPHXSA-N 645.094 1.876 30 40 KDEB C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC(N)=O)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2282475 UJXCDJJAUGTCCT-FEYWKWKCSA-N 544.589 1.175 30 40 KDEB C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 98046820 JWJBTCFEULQLCF-PMERELPUSA-N 594.690 1.924 30 40 KDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102704393 NLPBTNXCATYLAT-MOBKVPTQSA-N 544.586 1.599 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 102930268 GEIARGIYRPNJDK-MRJHHRETSA-N 500.577 1.086 30 40 KDEB N#CCCN(CCC#N)CN1C(=O)N(CN(CCC#N)CCC#N)C2C1N(CN(CCC#N)CCC#N)C(=O)N2CN(CCC#N)CCC#N 150424473 FYIGHOZNFSBYTK-UHFFFAOYSA-N 682.798 1.461 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 408938513 ANZCRSFZFGWYBL-DTZIHBINSA-N 574.503 1.729 30 40 KDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1OC 12884304 WHXJYHQMSFMAEO-WSLMLHKMSA-N 514.487 1.542 30 40 KDEB biogenic Nc1ncnc2c1nc(N/N=C1\C(=O)c3cc(Br)ccc3N1C/C=C/c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 79212807 BITFPOWDSFCEJB-JZFPQTHASA-N 621.452 1.924 30 40 KDEB C[C@@H]1C(=O)O[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 252493613 NEFYSBQJYCICOG-KXQFSATMSA-N 520.663 1.891 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\[C@@H]1C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O 408959201 YSMHTJIEQKVEMF-OOMYAKINSA-N 638.703 1.840 30 40 KDEB C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O 256294464 HETFKONAIXWFKC-NHAWQPSPSA-N 651.650 1.266 30 40 KDEB COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 85893641 RNKPFHSABYHPJW-GFVRIPKUSA-N 586.686 1.209 30 40 KDEB CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21 102572318 NCGRRUYNALHEQU-BAVOEBSPSA-N 513.572 1.526 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O 118919020 YFNSCKARIFNYIQ-IFXGMEADSA-N 589.638 1.323 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc2c(c1)OCO2 408957514 TWTHGXMITCKCFC-PHBJJDAGSA-N 512.519 1.936 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98045763 DUBUCBAWWVQSMD-LJAQVGFWSA-N 582.679 1.758 30 40 KDEB CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 253529872 YPZBTERWDWUANF-MZRJCSLYSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro O=[N+]([O-])c1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1 8618722 DJXAPERVNXEKGZ-JFMUQQRKSA-N 530.596 1.247 30 40 KDEB CCC[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70692078 OSMRXGFGPXOGSO-GBJFMVSDSA-N 632.751 1.987 30 40 KDEB biogenic C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)O 12879272 ZXEULDJSILFOED-LXRDHYAESA-N 517.575 1.522 30 40 KDEB biogenic CC(=O)/C(=N/Nc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl)C(N)=O 13145949 FDPXXRPWUKNZST-PLRJNAJWSA-N 504.956 1.781 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 102437919 GOAWKDHLRQMPRH-JBCNATCCSA-N 500.577 1.086 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3OCO[C@@H]23)cc1 230466970 YNZAAATWSNLIAG-COPRSSIGSA-N 514.574 1.897 30 40 KDEB COC[C@@H]1OC(=O)/C(=C/NCCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@H]34)[C@@]21C 1772591780 OWPHUEMCKANAOZ-OUQZAKEUSA-N 531.558 1.915 30 40 KDEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)cc1 102886374 MWMRASLGMFZRAE-MOBKVPTQSA-N 516.572 1.871 30 40 KDEB CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 253529871 YPZBTERWDWUANF-DKXHKXFVSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 3312255 KMKITPMSYDIUJI-UHFFFAOYSA-N 542.570 1.096 30 40 KDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@H](O)COc1ccc2ccccc2c1 100672052 WSATZNPGVHRJEK-KRWDZBQOSA-N 525.525 1.785 30 40 KDEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](OC(=O)/C(=C/C)CO)[C@H]3[C@]3(CO3)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 5023751 ARVIDAQMVLXQIX-OTSHOJLBSA-N 516.543 1.721 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(=O)OC)cc1 408951798 NLLASKYHFFPBRB-HIKINKGOSA-N 526.546 1.994 30 40 KDEB CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 118936592 UPBUGICUKQIKTJ-FSYBGTNSSA-N 502.604 1.725 30 40 KDEB in-man C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@@H](C)O)C(=O)C2=CN1[C@H](CCC(N)=O)C(=O)O 1772591251 OTHNXWAPZRPPQA-BIHRBJABSA-N 577.030 1.946 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NCC(C)(C)[C@@H](O)C(=O)O 79216767 MTBFHORQMJSTRY-BJCXEGHASA-N 690.831 1.841 30 40 KDEB biogenic N/C(=N\[N+](=O)[O-])NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 85866975 OHABVXQLZCCZQF-VSGBNLITSA-N 705.725 1.636 30 40 KDEB biogenic CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C#N)cc4)C[C@H]3C(=O)NC[C@H]1O2 514287571 MRTJVTTYOMRUGY-JGDRUYDSSA-N 545.640 1.836 30 40 KDEB CCCN1C(=O)/C(=N/O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 59527711 UQWVGKMOTKDFJB-JIQLSQKRSA-N 547.561 1.128 30 40 KDEB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1\C(=O)N(CCOc2ccccc2)c2ccccc21 101098918 KFONTIKHSXOYMM-HVRHPGMGSA-N 611.604 1.489 30 40 KDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@@H](O)COc1ccc(Br)cc1 97957776 MOSKDFOKQRDZCV-CYBMUJFWSA-N 554.361 1.394 30 40 KDEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102930584 OQNZXAUOEZPPPM-IAMBOQNYSA-N 525.558 1.959 30 40 KDEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1I 408548961 OHBMANZUXKJVCI-KPKJPENVSA-N 566.089 1.974 30 40 KDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 702789 HQQUCNHBQPFSEL-DEOSSOPVSA-N 509.559 1.860 30 40 KDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O 14086129 CGVRUZYSSXUFSS-HSZRJFAPSA-N 517.514 1.137 30 40 KDEB NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857791963 ONUWAJBCFPYIFM-UHFFFAOYSA-N 743.895 1.938 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 98046785 DYOZHWMSIRUWAC-LJAQVGFWSA-N 582.679 1.758 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(=O)O)cc1 408943107 FCVGSRWIXBLFPQ-WNZURNETSA-N 542.545 1.671 30 40 KDEB C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@@]2(C)[C@]31CO1 1534684180 MTCJPNLHWBJVAG-CSCYGXBTSA-N 548.629 1.366 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)cc1 102556299 GVALGVQMSRJZTF-MRJHHRETSA-N 502.545 1.481 30 40 KDEB C=C1[C@@H](O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\CO 253534725 LQXBWISZLQEHPE-XMSHMWPTSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CCC[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70692081 OSMRXGFGPXOGSO-KTJSDUTQSA-N 632.751 1.987 30 40 KDEB biogenic CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C 60183307 PYLRKBRNWXMGSG-OIDPEVMDSA-N 597.746 1.641 30 40 KDEB in-vitro COc1ccc(/C=N/N=C(\S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1O 8687889 URJXQIOJSDHRBJ-LFVJCYFKSA-N 535.648 1.990 30 40 KDEB CCOC(=O)Cn1c(=O)c2c(nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)n(C)c1=O 8926040 RXWCQZYDUKIYAY-DHRITJCHSA-N 505.491 1.862 30 40 KDEB O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)ON1C(=O)CCC1=O 725325692 IBETWWKNNXABHK-KZGBLCQPSA-N 891.018 1.349 30 40 KDEB CCCCN1C(=O)/C(=N/O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 59527718 MIKMJPORDZACJY-DZSRILGRSA-N 561.588 1.519 30 40 KDEB CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H](C/N=C/c2ccc(O)c3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2ccc(O)c3ccccc23)[C@@H]1O 217411973 OLPZZBWHABRAJU-IAAIGPEDSA-N 692.718 1.394 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(OC)c1 9328725 IIBDESDQNISWGR-JOCHJYFZSA-N 516.572 1.941 30 40 KDEB C=C[C@@H]1C2=CCOCC2=CO[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 37246036 HVUSLFQHAPTFPZ-XIRGFFFKSA-N 510.492 1.085 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1O 408939493 BIBMIJRPBLCWFQ-BWTAJLAQSA-N 514.535 1.921 30 40 KDEB O=S(=O)(c1ccc(/C=N/N=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1 3271751 FEOQJTOBSPVASZ-GJHDBBOXSA-N 506.606 1.181 30 40 KDEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 5085469 HUDHPOXZMUHYAB-DWPFOSFGSA-N 542.541 1.290 30 40 KDEB O=C1C=C/C(=C(/c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl 97943311 YOUWVNCQJOMMEU-DJVFXPJTSA-N 585.414 1.829 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3OCO[C@@H]23)cc1 100514729 YNZAAATWSNLIAG-MYGLTJDJSA-N 514.574 1.897 30 40 KDEB C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 253617186 NEFYSBQJYCICOG-UYZGKLDOSA-N 520.663 1.891 30 40 KDEB CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OS(C)(=O)=O 37246222 ZCEYAPZURRDIDV-BHNQRHOYSA-N 509.489 1.951 30 40 KDEB CCCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 252448889 MIKMJPORDZACJY-QYPSLRKUSA-N 561.588 1.519 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(=O)OC)cc1 408951807 NLLASKYHFFPBRB-PUOILXFBSA-N 526.546 1.994 30 40 KDEB N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1 77293413 PSKAPWHLYYIXRO-ZNARXTKVSA-N 589.605 1.564 30 40 KDEB in-vitro C=C[C@@H]1C2=CCOCC2=CO[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 37246039 HVUSLFQHAPTFPZ-CKPOKCEQSA-N 510.492 1.085 30 40 KDEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 100875588 ZCRLAISCDXJWIY-LNVKXUELSA-N 504.615 1.509 30 40 KDEB CC1(C)[C@@H]2CC[C@]3(C)[C@@H](CC=C4[C@@H]5C[C@](C)(CO)C[C@H](O)[C@@]5(C)CC[C@@]43C)[C@]2(C=O)CC[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 514287952 PCPOJCNRMQVMOI-LZIROMNWSA-N 824.958 1.124 30 40 KDEB biogenic,in-vitro O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 8809802 YFXKCHYYFNLIJN-PXLXIMEGSA-N 520.524 1.807 30 40 KDEB C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98046811 XHKOLGMHBRXSEJ-PMERELPUSA-N 594.690 1.924 30 40 KDEB COC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O 70664997 MYHWOMLVLUVZPH-VXGOFVBESA-N 534.470 1.023 30 40 KDEB biogenic C[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C)[C@](C)(O)CO 253532510 GGLFMIALTLLMEJ-HNJIGWAMSA-N 510.668 1.072 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(=O)O)cc1 408943105 FCVGSRWIXBLFPQ-RPRWSZHYSA-N 542.545 1.671 30 40 KDEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](OC(=O)/C(=C\C)CO)[C@H]3[C@]3(CO3)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12 103899402 ARVIDAQMVLXQIX-NWKCOTEXSA-N 516.543 1.721 30 40 KDEB COc1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(OC)c(OC)c3)CC2)cc1OC 8618725 JPNFQLUZIBGMGJ-RYQLWAFASA-N 560.706 1.465 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 15958617 AIHZHCQTJZXZEQ-PCESDGRZSA-N 534.650 1.956 30 40 KDEB CS(=O)(=O)OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]1[C@H]1O[C@H](c2ccccc2)O[C@@H]1COS(C)(=O)=O 104108307 AIGIWGDJKSCQKD-GFJXEVPCSA-N 514.574 1.904 30 40 KDEB CS(=O)(=O)O[C@@H]1CO[C@H](c2ccccc2)O[C@@H]1[C@H]1O[C@@H](c2ccccc2)OC[C@H]1OS(C)(=O)=O 86026371 YGOPSNHHGKAASZ-PQQZDNAISA-N 514.574 1.904 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](CCC(N)=O)C(=O)O 150344958 OIKRAKPYDRLIKA-UYEUBAMZSA-N 689.803 1.088 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 408959049 YCFTXHDLOIIAJV-YTDZNQOSSA-N 574.503 1.729 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O 70698899 KGNLUKFGQZPFST-XPXUCPKLSA-N 591.654 1.547 30 40 KDEB biogenic CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 261506615 IJSLZSHVFHWICY-BMKBQHRSSA-N 902.085 1.443 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](Sc2c(O)c3c(c(O)c2S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)C(O)=C(O)C3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504206245 NLVYWUINCSLUED-QQVPBMDZSA-N 946.864 1.155 30 40 KDEB biogenic CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 100951624 RJYQTBZUMXVLTG-VBIXMBBUSA-N 519.495 1.717 30 40 KDEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409358144 KNDDXSOSGIXANP-UHFFFAOYSA-N 517.336 1.993 30 40 KDEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)N1CCOCC1 409406558 RCSOGHYJBOUXAC-WZBLMQSHSA-N 518.364 1.836 30 40 KDEB CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-] 59488661 SVDAHIGCSXQOAJ-YDZHTSKRSA-N 519.540 1.901 30 40 KDEB CN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 102888005 BUODDYKAVROQRX-FSLHIAPTSA-N 505.527 1.342 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NCC(=O)O 118919080 ZQZZQUBVLJFYEM-PLLVJNRDSA-N 618.724 1.454 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 408954112 PFSFQGOVZXZMAP-MLPXVHMNSA-N 598.613 1.952 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](CS)C(=O)O 217344640 JDNGDIDURZRTFM-WOPVVOTOSA-N 664.818 1.753 30 40 KDEB CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 253500814 NAHTXVIXCMUDLF-GUZXJHORSA-N 574.623 1.466 30 40 KDEB biogenic,in-vitro CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C#N)cc4)C[C@H]3C(=O)NC[C@H]1O2 253394168 ANWLUGJWSHOPNH-CFJXPYFLSA-N 581.695 1.249 30 40 KDEB COc1ccc(-c2c3c(n([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 5536877 VRHDUSRUIQLXLE-CJBTUOLMSA-N 500.573 1.892 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 85893638 RNKPFHSABYHPJW-XAAQZPHXSA-N 586.686 1.209 30 40 KDEB O=C1C2=CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C=C1COCCOCCOCCOCCOC2 44069355 NQSRKKVRYOZHSC-UHFFFAOYSA-N 506.468 1.803 30 40 KDEB CC(C)[C@H](NC(=O)CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70692208 ALWHFVLEVMTSPE-PLLVJNRDSA-N 618.724 1.454 30 40 KDEB biogenic CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 95100310 YXSFGQOGWUFXCG-IFVPVEIWSA-N 734.660 1.054 30 40 KDEB CCOc1cc(Br)c(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311182 ZTUGJYAMTZVZPT-ZLEHLFEZSA-N 551.437 1.949 30 40 KDEB CC(=O)O[C@H]1[C@H]2[C@H]3[C@H](O)C(=O)[C@@H]4C[C@H]5O[C@H]5[C@@H](OC(C)=O)[C@@]4(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H]2[C@H]1[C@@]1(C)C(=C[C@@H]2C)OC(=O)[C@]1(C)O 2061000971 PTTJLTMUKRRHAT-YOAAYTROSA-N 702.750 1.413 30 40 KDEB C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@@H](NC(=O)c2cccs2)[C@H]1O 4200803 MJBXTURYBZQBOG-XAPVIXHLSA-N 542.614 1.040 30 40 KDEB biogenic,in-vitro CN1C(=O)/C(=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)c2cc(Br)ccc21 97970369 KALKUPQJIWRVHY-DXYQSCGMSA-N 568.388 1.418 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 9307708 GCZPGBKOWAWBIB-QFIPXVFZSA-N 516.572 1.941 30 40 KDEB CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 42803664 UPBUGICUKQIKTJ-KABTZXSUSA-N 502.604 1.725 30 40 KDEB biogenic CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1/C(=O)N(CCOc2ccc(C)cc2)c2ccccc21 59527706 JQQNUABAYWLNAQ-UATBURMGSA-N 625.631 1.797 30 40 KDEB CCCCCCCCC[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@@H](O)[C@H]1C 248152612 CBEIHVWVTGRGDR-XBUBOJNLSA-N 557.729 1.169 30 40 KDEB biogenic,in-vitro CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 1529022432 WBPYTXDJUQJLPQ-VFDSOXAXSA-N 916.112 1.834 30 40 KDEB N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c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c2ccc(C=C(C(C)=O)C(C)=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496325 BPTAOHLPWUOFGS-UDEADWOUSA-N 534.514 1.710 30 40 KDEB CCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@H]1OCCO 8445712 HMFKFHLTUCJZJO-OQUNMALSSA-N 522.676 1.998 30 40 KDEB in-man CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](CCC(N)=O)C(=O)O 150344951 OIKRAKPYDRLIKA-RELHYHSVSA-N 689.803 1.088 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1 102510745 ZTPJQJYDHCRVEX-JBCNATCCSA-N 503.577 1.674 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1 408945900 HVZJJYUPLYXWRP-PSTCCKRPSA-N 611.656 1.867 30 40 KDEB COc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(OC)c(OC)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 8809461 MNDMVMLKIWOSSL-QAYGKXGKSA-N 524.534 1.335 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)NCC(=O)O 118919083 ZQZZQUBVLJFYEM-KPXMDMPWSA-N 618.724 1.454 30 40 KDEB CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 263633146 ZCCUWMICIWSJIX-IFXJQAMLSA-O 685.708 1.220 30 40 KDEB CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@H]2C/C(=N/NC(N)=S)[C@@H]3OC[C@H]2O3)c1=S 12413662 XBXYAPSMELSIRP-PEKGJTLLSA-N 500.614 1.320 30 40 KDEB O=C(COc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1 102927819 GMYLFKJVSSIMFI-MRVPVSSYSA-N 546.395 1.841 30 40 KDEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 3248046 WLHXWPJVSRVAPI-UHFFFAOYSA-N 546.989 1.741 30 40 KDEB Cc1ccc(S(=O)(=O)O/N=C(C#N)\C(C#N)=N/OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 8395943 MSHLOHUIKBJYOE-BMJUYKDLSA-N 536.460 1.990 30 40 KDEB Nc1ncnc2c1nc(N/N=C1\C(=O)c3cc(Br)ccc3N1Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 70680748 WCLWEFAYCXJCOR-BDFFUANISA-N 595.414 1.411 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 102563984 CHQBSLFHJFMPGK-MRJHHRETSA-N 504.536 1.915 30 40 KDEB N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc(-n5cncn5)cc4)CO[C@H]23)c1 4259863 AACYBXPBJBVELT-UWHLTILDSA-N 500.479 1.447 30 40 KDEB biogenic,in-vitro COc1c(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2 8917985 PKSFWNFYRFQSQU-ZHACJKMWSA-N 521.526 1.738 30 40 KDEB biogenic C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 97971766 URTQATADKAKTAX-MFFIXLJZSA-N 706.870 1.920 30 40 KDEB biogenic,in-vitro C=CCn1c(=O)/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)s/c1=C(\C#N)C(=O)NC[C@H]1CCCO1 97981809 WHFTTZBYUPMORP-PTNRMBRSSA-N 550.622 1.743 30 40 KDEB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21 16011794 HTDWURKTYZHNCE-RCUCPDRNSA-N 503.584 1.916 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc2c(c1)OCO2 408957508 TWTHGXMITCKCFC-FNPVQCBRSA-N 512.519 1.936 30 40 KDEB C=C1[C@@H](O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\CO 253534723 LQXBWISZLQEHPE-PRWKLORDSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]45O[C@]35[C@H]3C(=O)[C@@H](O)[C@]1(C)C[C@@]32O 253389612 SZIDPCXTWHHMAY-AXSWRRKNSA-N 516.543 1.063 30 40 KDEB biogenic,in-vitro Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1S(=O)(=O)N1CCOCC1 13146520 GQTXTPXCUPRVQK-UHFFFAOYSA-N 518.617 1.034 30 40 KDEB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CCCN(CCO)CCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 70691995 MKRWCAIQWFEWRD-CPXDYVAVSA-N 548.721 1.447 30 40 KDEB biogenic COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 102563975 CHQBSLFHJFMPGK-JBCNATCCSA-N 504.536 1.915 30 40 KDEB C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@H]1O 585138830 AQFATIOBERWBDY-NPNJKPGOSA-N 770.825 1.122 30 40 KDEB Cc1nc(Nc2nc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585293727 LDEWWAHCKCAOIQ-LJQANCHMSA-N 539.666 1.898 30 40 KDEB CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)[C@H](O)C(=O)O 118921776 RVKXSEZVPIPQIO-KVMMJMLXSA-N 591.698 1.701 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2 408952014 NSUGMHSZACGCCV-YCQHLTNNSA-N 557.516 1.844 30 40 KDEB O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409356214 FYJPJJXBPBCZSV-UHFFFAOYSA-N 532.307 1.893 30 40 KDEB CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 8836612 YTTRWITZPKOBGG-NRFANRHFSA-N 503.577 1.831 30 40 KDEB CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@@H](O)C(=O)O 70692353 RVKXSEZVPIPQIO-NSDRJKMKSA-N 591.698 1.701 30 40 KDEB biogenic C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046814 HMYZYLPBRPVBBR-LJAQVGFWSA-N 580.663 1.534 30 40 KDEB CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1O 8872036 AZFXUXPLBOBHNI-LPYMAVHISA-N 508.377 1.858 30 40 KDEB C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)NCc2ccco2)c1=O 9692716 PFGPCQFGXDXLTD-UHFFFAOYSA-N 516.510 1.917 30 40 KDEB [N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 888086777 KTZGSTOKLAFFIN-UHFFFAOYSA-N 720.778 1.056 30 40 KDEB N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1 77293418 PSKAPWHLYYIXRO-ZCQFVZIDSA-N 589.605 1.564 30 40 KDEB in-vitro CC(=O)OC[C@@H]1O[C@H](Sc2c(O)c3c(c(O)c2S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)C(O)=C(O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 504206244 NLVYWUINCSLUED-KCAFKUKLSA-N 946.864 1.155 30 40 KDEB biogenic COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O 70665005 WLYKQFJPOHPJQU-NXUNKAIYSA-N 550.538 1.740 30 40 KDEB biogenic N#C/C(C(=O)N1CCCC1)=c1/s/c(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c(=O)n1-c1ccccc1 102929306 DKILBANNSHGUBO-HVVAQQKNSA-N 546.630 1.932 30 40 KDEB C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O 256294441 HETFKONAIXWFKC-DNGPEISMSA-N 651.650 1.266 30 40 KDEB COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@@H](O)[C@H]1O)OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@H]24 299817563 IRQXZTBHNKVIRL-OTPVBULOSA-N 548.585 1.153 30 40 KDEB biogenic,in-vitro CN(C)[C@@H]1C(O)=C(C(=O)NCNC2CC(C)(C)N(O)C(C)(C)C2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12 8652809 IPZKPTIQOAABIX-ZJAQMJGESA-N 628.723 1.374 30 40 KDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12C(=O)N(C)c1ccccc12 9110360 DLRJZZOAEAQZTB-BAVOEBSPSA-N 512.588 1.051 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 102930270 GEIARGIYRPNJDK-JBCNATCCSA-N 500.577 1.086 30 40 KDEB COC(=O)[C@@H]1O[C@@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 106041834 REVXPVUNZDHHOM-INPDYBJHSA-N 535.424 1.997 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O 118921724 UOWIGSMAWPYABZ-CSLMBSBVSA-N 577.627 1.157 30 40 KDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409356844 GYDLWBNMQNJYAD-UHFFFAOYSA-N 517.336 1.993 30 40 KDEB CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 118931296 PQZVBIJEPVKNOZ-VXAPNZCMSA-N 504.620 1.709 30 40 KDEB biogenic,in-vitro C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccc(C)cn3c2=O)SC1=S 8896478 WUUODRCZUWKDQU-HEUOVEHFSA-N 513.601 1.258 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](SC2=C(O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70665633 NJJWZRQSHUHLLX-XVKUDFEISA-N 536.511 1.652 30 40 KDEB biogenic COc1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C\c3ccc(OC)c(OC)c3)CC2)cc1OC 104062951 JPNFQLUZIBGMGJ-YXHOTNNGSA-N 560.706 1.465 30 40 KDEB O=[N+]([O-])c1ccccc1/C=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 102934126 SGPWMKSYVASIKV-XQNSMLJCSA-N 534.620 1.773 30 40 KDEB Oc1c(I)cc(I)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 8872351 UYMJUSWQEMSXTL-SRZZPIQSSA-N 637.220 1.906 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102891470 APMUNTBOLAVFDG-MOBKVPTQSA-N 544.586 1.599 30 40 KDEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 16742414 SDBQVOAVPUTZJQ-AREMUKBSSA-N 526.615 1.598 30 40 KDEB CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 79216807 LXGZVGMIWXLECK-ZAICJESQSA-N 664.818 1.940 30 40 KDEB biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc(N(CC(N)=O)S(C)(=O)=O)c3)C(=O)[C@@]12C 604406054 ZPYMOZHRRIZIRR-PGSXWIQSSA-N 569.592 1.932 30 40 KDEB biogenic COC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)OC 70692307 YMAOVCHJQQZOOI-SEYUJESISA-N 549.661 1.848 30 40 KDEB biogenic COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102930582 OQNZXAUOEZPPPM-HFEWCJDKSA-N 525.558 1.959 30 40 KDEB COc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 5536875 VRHDUSRUIQLXLE-GEFFGTOZSA-N 500.573 1.892 30 40 KDEB COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70698422 MGIVKUYJIOWVDB-MHJYIYNJSA-N 589.682 1.248 30 40 KDEB biogenic COC(=O)[C@]1(C)NC2=C(C1=O)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O 100304180 AZVARJHZBXHUSO-DZQVEHCYSA-N 507.499 1.481 30 40 KDEB in-vitro CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245241588 KFONTIKHSXOYMM-BCYLKMCFSA-N 611.604 1.489 30 40 KDEB COC[C@@H]1OC(=O)/C(=C/NCCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@H]34)[C@]21C 1772591779 OWPHUEMCKANAOZ-JKWJSWHMSA-N 531.558 1.915 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 9110916 WWQAISNRRKMAHF-RUZDIDTESA-N 513.572 1.682 30 40 KDEB CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2[C@@H]3O[C@@H]3C=CC(=O)[C@](C)(O)C[C@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@@H]3O)[C@H](C)C=CC(=O)O[C@@H]2C)[C@H]1OC 263600837 KLGADJPDTCIJLO-ZUCKCVPGSA-N 700.819 1.458 30 40 KDEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 5085470 HUDHPOXZMUHYAB-WZDFSSAISA-N 542.541 1.290 30 40 KDEB CC(=O)OC[C@@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5537074 XZBKWPMVJDJJJR-LILSUDLASA-N 506.533 1.834 30 40 KDEB O=C(C[N+]1(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 150471949 AGTQLTIFTLFNRZ-UHFFFAOYSA-N 654.782 1.332 30 40 KDEB C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 253617178 NEFYSBQJYCICOG-DCPNZRBNSA-N 520.663 1.891 30 40 KDEB C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)O 253532104 APZDDWSEXQOLKA-OULARUCHSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@@H]12)c1nsc(NP(=O)(O)O)n1 263633148 ZCCUWMICIWSJIX-LIRRHRJNSA-O 685.708 1.220 30 40 KDEB C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)c(OC)c2)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 2139198 XIJRDFVGQVIJRO-HIRWGAFWSA-N 520.586 1.778 30 40 KDEB biogenic Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H]3OB(c4ccccc4)O[C@H]23)cc1 214730252 IWMSPUDWXWZADL-CLWLKPMESA-N 507.337 1.199 30 40 KDEB in-vitro C#CCCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1 1848437583 CHJMQUJLWJFDPZ-UHFFFAOYSA-N 623.836 1.373 30 40 KDEB in-vitro C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O 257198920 LSWNWWZZKWJUHQ-AAHOCCLISA-N 565.660 1.011 30 40 KDEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(S(N)(=O)=O)ccc21 100875679 XZMTZBFLTGYYOF-RWEWTDSWSA-N 591.693 1.187 30 40 KDEB CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O 100797828 GTQCHJYVKDXMRU-MSDUEXDXSA-N 566.729 1.108 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CC(C)C)c3ccc(C)cc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 101098897 HICQIXWTNSAUJU-FBDLLFCYSA-N 561.588 1.374 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](CS)C(=O)O 217344712 JDNGDIDURZRTFM-QYZLNWJKSA-N 664.818 1.753 30 40 KDEB COC(=O)/C(=N/N)[C@H](C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O 5724114 PYLQDVINPHITIN-GBTRHPKFSA-N 556.491 1.841 30 40 KDEB CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21 102572325 NCGRRUYNALHEQU-IFDPLDCXSA-N 513.572 1.526 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C(=O)O)[C@@H](C)O 150344829 JFLGWYQHQKEMMN-ANOQAYSSSA-N 662.777 1.204 30 40 KDEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 100837200 FGTCUHQMCJOILJ-DEOSSOPVSA-N 556.641 1.403 30 40 KDEB CO[C@H]1C[C@@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O 252462400 RZPAKFUAFGMUPI-XIPOYIBDSA-N 687.868 1.909 30 40 KDEB biogenic C=C(CN(C)C)C(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 66124526 CZQYJARXPRSTCI-VEGUDHRVSA-N 535.546 1.449 30 40 KDEB CCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@@H]12)c1nsc(NP(=O)(O)O)n1 161812648 ZCCUWMICIWSJIX-DZYHALCMSA-O 685.708 1.220 30 40 KDEB NC(=O)COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409403714 JAWDFQRDMOGJBC-FCIDVOKBSA-N 591.143 1.901 30 40 KDEB CC1(C)[C@@H]2CC[C@]3(C)[C@@H](CC=C4[C@@H]5C[C@](C)(CO)C[C@H](O)[C@@]5(C)CC[C@@]43C)[C@]2(C=O)CC[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O 514287951 PCPOJCNRMQVMOI-JCBJYOJJSA-N 824.958 1.124 30 40 KDEB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540537 JUYTXQUQJZLUEY-KKKDIUQISA-N 520.520 1.107 30 40 KDEB C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4CC=C2CC=CC(=O)[C@@]21C)C(=O)O[C@@]35C 96086096 HVTFEHJSUSPQBK-IIOAQAAUSA-N 510.539 1.557 30 40 KDEB in-vitro CC1=C/C(=C(\c2cc(C)c(O)c(N(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(CN(CC(=O)O)CC(=O)O)C1=O 150348197 PEFVVIBQMVBLKW-VEILYXNESA-N 658.638 1.651 30 40 KDEB C=C[C@@H]1C2=CCOCC2=CO[C@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 37246037 HVUSLFQHAPTFPZ-KSZVGGMBSA-N 510.492 1.085 30 40 KDEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)[C@@]12C 257199037 PVGNJOMTLWURNQ-HMISLNDKSA-N 573.602 1.966 30 40 KDEB CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O 165329510 RCVDOCQSBXOOSH-FTRLXXKCSA-N 966.628 1.984 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](CCC(N)=O)C(=O)O 217346686 OIKRAKPYDRLIKA-HZPYVTOGSA-N 689.803 1.088 30 40 KDEB C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@H](CC[C@@H]5[C@H]4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1 253529894 ZROMRLOBUYCHGL-YWCJRPCWSA-N 548.629 1.116 30 40 KDEB biogenic,in-vitro CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 169292555 KUFRQPKVAWMTJO-IHWNTGGLSA-N 616.756 1.913 30 40 KDEB in-man CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 408938517 ANZCRSFZFGWYBL-NQLHFSQUSA-N 574.503 1.729 30 40 KDEB C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222854318 CMILETJEXYBUGF-IBGZPJMESA-N 519.595 1.945 30 40 KDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(N)=O)C(=O)O 118918851 CGAKIHUDGZMGAF-IBDDKNGMSA-N 560.644 1.587 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H]3OB(c4ccccc4)O[C@@H]23)cc1 214730303 IWMSPUDWXWZADL-YPIYEQTHSA-N 507.337 1.199 30 40 KDEB in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N2CCN(C)CC2)o1 408956643 RPEFCSPJDOPABS-HYISASTESA-N 556.620 1.552 30 40 KDEB CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2[C@@H]3O[C@@H]3C=CC(=O)[C@](C)(O)C[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@@H]3O)[C@H](C)C=CC(=O)O[C@@H]2C)[C@H]1OC 263600836 KLGADJPDTCIJLO-XKMQWWPOSA-N 700.819 1.458 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](CS)C(=O)O 217344548 JDNGDIDURZRTFM-ZJBAVILPSA-N 664.818 1.753 30 40 KDEB C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 253389434 LABWQTNVUKYYIP-XVXFIQTBSA-N 582.731 1.398 30 40 KDEB biogenic,in-vitro C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@H]1O 253499133 QITDIWRKOXBKAM-LEYGNQORSA-N 534.646 1.635 30 40 KDEB biogenic CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98046901 LBXFMHGZNZCBAI-SSEXGKCCSA-N 594.690 1.902 30 40 KDEB COc1ccc(CCn2c(N/N=C/c3ccc(OC)c(OC)c3C(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1 97981234 UZJWOJMNHXUFJC-MZJWZYIUSA-N 536.545 1.846 30 40 KDEB COC(=O)[C@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118922023 MGIVKUYJIOWVDB-ATIPPDKQSA-N 589.682 1.248 30 40 KDEB C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@H](C)O)C(=O)C2=CN1[C@H](CCC(N)=O)C(=O)O 1772591252 OTHNXWAPZRPPQA-SYZPSVSLSA-N 577.030 1.946 30 40 KDEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12C(=O)N(C)c1ccccc12 102891942 UZVKUFAKCFPMOW-BAVOEBSPSA-N 513.572 1.526 30 40 KDEB CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@H](O)C(=O)O 70698401 FDGAMRAWLJULKY-VZJMFGAGSA-N 589.682 1.477 30 40 KDEB biogenic CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046898 HCLYUWFWMDJOGS-LJAQVGFWSA-N 580.663 1.512 30 40 KDEB CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253534311 CSVNMGCNZRUZHN-BTIKYVELSA-N 694.815 1.143 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118921937 OYXIPJJPTAQWHI-MOFJUHCASA-N 611.692 1.512 30 40 KDEB C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)c(OC)c2)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 217373313 XIJRDFVGQVIJRO-BCDQWZCSSA-N 520.586 1.778 30 40 KDEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)NC1=S 408903358 RNBYJDPERYYTIE-BJMVGYQFSA-N 502.286 1.576 30 40 KDEB COC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](C[C@@H](C)CC1=C(N)C(=O)C=C(N)C1=O)OC 104190308 RSEUDHKDKIAVEF-UDEPXGJYSA-N 577.675 1.723 30 40 KDEB CSCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](NC(=O)[C@H](N)CS)C(C)C)C(=O)O 138710984 HZPSWNVHTKOMLQ-CLAROIROSA-N 548.731 1.588 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1F 102884681 JEMDVBOLNLEDFF-MRJHHRETSA-N 504.536 1.915 30 40 KDEB CCCCCCCCC[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@H](O)[C@@H]1C 107132200 CBEIHVWVTGRGDR-OMNXGBBMSA-N 557.729 1.169 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N2CCN(C)CC2)o1 408956646 RPEFCSPJDOPABS-UIAHHWCESA-N 556.620 1.552 30 40 KDEB O=C1/C(=N/NC(=S)NCCCN2CCN(CCCNC(=S)N/N=C3/Nc4ccccc4C3=O)CC2)Nc2ccccc21 22584529 VTIGTZPPUUVCQJ-UHFFFAOYSA-N 606.782 1.556 30 40 KDEB CN(C)c1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(N(C)C)cc3)CC2)cc1 38796255 DJMATXVVJBEHPV-WTHRLWDASA-N 526.740 1.562 30 40 KDEB CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H](COC(=O)C(C)C)[C@H](O)[C@H]1OC(=O)C(C)C 253529662 KSNWZOGDNCZVEN-MZRJCSLYSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1O 408939498 BIBMIJRPBLCWFQ-NXZMHMISSA-N 514.535 1.921 30 40 KDEB CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 164720165 UUCIBIYNEVFSQS-ZDLSKOPQSA-N 932.183 1.330 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 16742447 JXQFGDJHYUANAF-SANMLTNESA-N 526.615 1.598 30 40 KDEB C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2OC)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 100746406 UGQWHTAYFDHAJJ-BSSDTTEXSA-N 520.586 1.778 30 40 KDEB biogenic CCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 252448910 UQWVGKMOTKDFJB-FDAQJZEHSA-N 547.561 1.128 30 40 KDEB O=C(CCS)NCCCOCCOCCOCCCC(=O)NCCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 98175188 FAIGSKRMFJUKFU-DXIQSLLYSA-N 534.745 1.095 30 40 KDEB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1\C(=O)N(CC(C)C)c2ccc(C)cc21 101098894 HICQIXWTNSAUJU-KCXUSLSFSA-N 561.588 1.374 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245241582 JQQNUABAYWLNAQ-ZYLOIYKYSA-N 625.631 1.797 30 40 KDEB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1\C(=O)N(Cc2ccccc2)c2ccc(C)cc21 101024091 DUIATCQAKMZOAD-NPBZZGHYSA-N 595.605 1.919 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O 70698168 UOWIGSMAWPYABZ-OZCIGDLKSA-N 577.627 1.157 30 40 KDEB biogenic CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@H]1OC(N)=O)C2=O 100006549 KUFRQPKVAWMTJO-XYPQSWNUSA-N 616.756 1.913 30 40 KDEB in-vitro C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)O 118921773 DKVKLDLZLZPOQA-AMBYJWKQSA-N 519.591 1.314 30 40 KDEB COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118921940 OYXIPJJPTAQWHI-MHZAMSAUSA-N 611.692 1.512 30 40 KDEB C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O 257198923 LSWNWWZZKWJUHQ-XTCYMATHSA-N 565.660 1.011 30 40 KDEB CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(=N)O)C(=O)[C@]3(O)C(O)=C1C2=O 334161792 FPZLLRFZJZRHSY-MDLHYYLJSA-N 585.658 1.563 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CS)C(=O)O 70692335 HFFSTHNVLCSKNL-KZZVKYJQSA-N 565.685 1.612 30 40 KDEB biogenic CC(=O)N[C@H]1[C@@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 102327859 DUIATCQAKMZOAD-FTRPEXIISA-N 595.605 1.919 30 40 KDEB CO[C@H]1O[C@@H]2COCO[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 104148502 WVDZCJJYUDLBFG-CTWRKMMKSA-N 514.574 1.896 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70698577 OYXIPJJPTAQWHI-VGGNONKWSA-N 611.692 1.512 30 40 KDEB biogenic C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3ccc(C)cn3c2=O)SC1=S 100861904 WXUSBLLICWZRHK-FEEIMYBTSA-N 527.628 1.648 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245241581 JQQNUABAYWLNAQ-XTQGARIBSA-N 625.631 1.797 30 40 KDEB C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C(=O)C=C4[C@@H]6CC(C)(C)C[C@H](O)[C@]6(C)CC[C@]45C)C3(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 253501130 ZLOTZUGMLIVSJQ-HZPXUFJESA-N 911.092 1.550 30 40 KDEB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 253618276 DUIATCQAKMZOAD-FMEBIPKESA-N 595.605 1.919 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O 70696904 CYPIXVRTJGKKNM-DAONOPKXSA-N 589.638 1.755 30 40 KDEB biogenic CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@]12C(=O)N(C)c1ccccc12 101027195 NSFCCRYEYPECMX-HHHXNRCGSA-N 538.626 1.742 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 70698909 KGNLUKFGQZPFST-GAHKXGHPSA-N 591.654 1.547 30 40 KDEB biogenic CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2c(O)ccc3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2c(O)ccc3ccccc23)[C@@H]1O 79204478 UQDZTVYOULVNSL-ZZLNDKEGSA-N 692.718 1.394 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 102436463 KGXUBXKVKJFIJU-HOGKFDNTSA-N 517.579 1.830 30 40 KDEB N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C\c2ccsc2)c(=O)n1-c1cccc(C(F)(F)F)c1 105754434 AVFOTTHSRZGZGD-HBGFAASGSA-N 534.585 1.931 30 40 KDEB CN(C)c1ccc([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(N)=O)CC1 59488660 UAZIRPCBBIBCJZ-YDZHTSKRSA-N 519.540 1.901 30 40 KDEB COC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@@H](C(=O)OC)S(=O)(=O)C(=NNc2ccc(C)cc2[N+](=O)[O-])S1(=O)=O 102479550 NCCMNKBJPPKWGU-MNNMKWMVSA-N 569.570 1.305 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)O 118921772 DKVKLDLZLZPOQA-UZGSSIICSA-N 519.591 1.314 30 40 KDEB C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]2C[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 38139517 LABWQTNVUKYYIP-XDGTWCLZSA-N 582.731 1.398 30 40 KDEB biogenic,in-vitro C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccc([N+](=O)[O-])cc1 17138691 BRAOTGYZRHVQIQ-FDMOBFIZSA-N 521.534 1.926 30 40 KDEB CCCCN1C(=O)/C(=N/O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 59527722 MIKMJPORDZACJY-AVBNEJPRSA-N 561.588 1.519 30 40 KDEB C=C[C@@H]1[C@@H](OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(-c4cccc(O)c4)c(O)c3)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 100794742 FWSMZQZCMSGCCU-QLEGDGAISA-N 586.546 1.057 30 40 KDEB N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5413776 ZFQUNIGWPOZYJR-ZRGHVXQMSA-N 507.528 1.669 30 40 KDEB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245231257 AEWMGXPPDBRKJB-DQXWJHNNSA-N 612.548 1.841 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O 118921734 KGNLUKFGQZPFST-IFXGMEADSA-N 591.654 1.547 30 40 KDEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046863 LOLOBGGDAHBMJN-GDLZYMKVSA-N 582.679 1.758 30 40 KDEB CN(C)[C@H]1C(O)=C(C(=O)NCNC2CC(C)(C)N(O)C(C)(C)C2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12 8652808 IPZKPTIQOAABIX-BIFDEPQHSA-N 628.723 1.374 30 40 KDEB CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 101024093 DUIATCQAKMZOAD-LGBWYZBZSA-N 595.605 1.919 30 40 KDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O 97968049 GYACFQFRMFWJAG-ZMESVYRVSA-N 534.573 1.589 30 40 KDEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 20391940 CSOHQXJAACXJLK-RUZDIDTESA-N 512.588 1.207 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O 118926407 JAXNGXDDJMTFDU-AKZHKQDLSA-N 575.655 1.159 30 40 KDEB C[C@H](CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@H]3[C@@H](O)C[C@@H]4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C 253532287 RCDRNOBFNNSZNW-FWCVYBQZSA-N 766.966 1.577 30 40 KDEB biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CO)C(=O)O 70697071 RESORBICGDCNNU-SBYYXLJASA-N 533.618 1.704 30 40 KDEB biogenic CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1\C(=O)N(CCOc2ccccc2)c2ccccc21 101098917 KFONTIKHSXOYMM-NPBZZGHYSA-N 611.604 1.489 30 40 KDEB C[C@H](CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C 253532288 RCDRNOBFNNSZNW-HENZRPPHSA-N 766.966 1.577 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O)c(OC)c1 408946284 IMGHXXLTIGEEPY-IISZPMRSSA-N 514.535 1.921 30 40 KDEB O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1 409404457 CVTCBPWLGAVGNS-BIPCEHGGSA-N 533.335 1.736 30 40 KDEB NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 71328688 VFDYLVPNVMHPJL-MOPGFXCFSA-N 505.666 1.122 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 101098929 JQQNUABAYWLNAQ-LDJOWUKYSA-N 625.631 1.797 30 40 KDEB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1\C(=O)N(CCOc2ccc(C)cc2)c2ccccc21 101098928 JQQNUABAYWLNAQ-BGWUCTBSSA-N 625.631 1.797 30 40 KDEB C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 257491118 NEFYSBQJYCICOG-ISOPBJRTSA-N 520.663 1.891 30 40 KDEB biogenic N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12 4147876 UXOTXCHXMRMNOT-SEIRJHJZSA-N 520.531 1.209 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O 408946182 IFLTXZCXKFWJIS-GDXHXMDVSA-N 610.649 1.223 30 40 KDEB CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H]1OC(C)=O 67913953 ZXONCHMIIHLRHD-INRWEYHGSA-N 592.679 1.701 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc([N+](=O)[O-])o1 408946268 ILIYTHWLSGFTPL-JBPDNEKASA-N 503.468 1.708 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(O)c1 102892162 DGGKFXMKIHVASO-JBCNATCCSA-N 502.545 1.481 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 118919022 YFNSCKARIFNYIQ-VIDQGRKISA-N 589.638 1.323 30 40 KDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cccc(C#N)c3)cc2)c1 575420268 ACARCFZERMMBHS-BJKOFHAPSA-N 572.646 1.584 30 40 KDEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)cc1 100876735 NBBIWKOCIXAIAH-BZZOAKBMSA-N 564.667 1.627 30 40 KDEB C=CCC1([C@H]2c3c(cc4c(c3OC)OCO4)CCC23C(=O)N(C)C(=O)N(C)C3=O)C(=O)N(C)C(=O)N(C)C1=O 70673538 ZYPNJXVPAOPRGN-GOSISDBHSA-N 540.529 1.103 30 40 KDEB biogenic O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21 725325709 VLDILOCSPCYAIX-OMLVWGSCSA-N 793.945 1.826 30 40 KDEB COC(=O)[C@]12[C@@H]3[C@@H]4OC(=O)[C@]3(C)C[C@@H]3[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=C[C@H](O[C@]1(O)[C@@H](C)O4)[C@]32C 1772591549 DVNMUVHPUGDIPW-PHFBMSNJSA-N 502.516 1.154 30 40 KDEB Nc1ncnc2c1nc(N/N=C1/C(=O)c3cc(Br)ccc3N1C/C=C/c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 150351578 BITFPOWDSFCEJB-ULVMSOJISA-N 621.452 1.924 30 40 KDEB biogenic Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21 16011798 HTDWURKTYZHNCE-DBJLNPBZSA-N 503.584 1.916 30 40 KDEB C[C@@]12C[C@H]3OC(=O)[C@H]1CO[C@@]14O[C@@]5([C@@H]2C1=O)[C@](O)(CC[C@@H]1[C@H]4CC=C2CC=CC(=O)[C@@]21C)C(=O)O[C@]35C 103941727 HVTFEHJSUSPQBK-TVQHFNBUSA-N 510.539 1.557 30 40 KDEB in-man CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 408942548 DTYXOJMYVGRUFX-PDXGDLKOSA-N 645.094 1.876 30 40 KDEB CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 100495348 AEWMGXPPDBRKJB-WQKUPHPASA-N 612.548 1.841 30 40 KDEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)N1CCOCC1 409405645 OYUIPQCWJUOMRA-HZVDNRATSA-N 535.338 1.670 30 40 KDEB COc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102877927 YRWDUESNURFQRC-AYWGPLOBSA-N 529.615 1.699 30 40 KDEB CC(=O)c1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(C(C)=O)cc3)CC2)cc1 8618712 JWKDPZLBNWWRRK-RYQLWAFASA-N 524.676 1.836 30 40 KDEB C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70698631 CFLCVZYYLWQWQG-WWIHVYHZSA-N 533.618 1.702 30 40 KDEB biogenic CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1 255983902 KRTGQDGIPNXUGP-UWJYYQICSA-O 603.703 1.293 30 40 KDEB C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@H]3CC[C@@]12C 575448167 NEFYSBQJYCICOG-NRNOBABESA-N 520.663 1.891 30 40 KDEB C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@@H]4C[C@@]5(C)[C@H](CO[C@]16O[C@@]23[C@@H]5C6=O)C(=O)O4 103941730 HVTFEHJSUSPQBK-OIXVIAJJSA-N 510.539 1.557 30 40 KDEB in-man CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(=O)O)cc1 408943096 FCVGSRWIXBLFPQ-HQLICOIWSA-N 542.545 1.671 30 40 KDEB COc1ccc(OC[C@H](O)Cn2c(C)c(C#N)c(=O)n(C[C@@H](O)COc3ccc(OC)cc3)c2=O)cc1 12947899 QKFFIBMYOSDPIP-RTBURBONSA-N 511.531 1.087 30 40 KDEB CCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 252448912 UQWVGKMOTKDFJB-RFQRSFFBSA-N 547.561 1.128 30 40 KDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCc3noc([C@H]4CCC(=O)N4)n3)C(=O)C[C@H]1C)C2=O 1547138244 CWKJIUTZXGQCKC-JTOODSGNSA-N 530.921 1.857 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 70696907 CYPIXVRTJGKKNM-FOJGTCTBSA-N 589.638 1.755 30 40 KDEB biogenic NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 71328691 VFDYLVPNVMHPJL-RBUKOAKNSA-N 505.666 1.122 30 40 KDEB C=C(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 97971620 KISJFUMXCJBLJV-HCVLWBIQSA-N 664.833 1.574 30 40 KDEB biogenic,in-vitro NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2/C=C2/S/C(=N\CC(=O)O)NC2=O)cc1 101025347 QXOYDDGCMSYMMX-LZYBPNLTSA-N 569.415 1.759 30 40 KDEB CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253534313 CSVNMGCNZRUZHN-WNMOSIAJSA-N 694.815 1.143 30 40 KDEB biogenic,in-vitro CCCCCCCCC[C@@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@H](O)[C@@H]1C 2332242318 AQLIJXGLJIEIPX-XBGIBNSZSA-N 599.766 1.740 30 40 KDEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc2C1=O 8790947 DSJMQJHLHVGIOM-JRLSWLOKSA-N 514.487 1.542 30 40 KDEB biogenic CC(=O)c1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C\c3ccc(C(C)=O)cc3)CC2)cc1 33779660 JWKDPZLBNWWRRK-YXHOTNNGSA-N 524.676 1.836 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](SC2=C(OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70665151 GCZJISWOQOXTQV-RKSPPMAESA-N 578.548 1.657 30 40 KDEB biogenic CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98046900 LBXFMHGZNZCBAI-PMERELPUSA-N 594.690 1.902 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3OCO[C@@H]23)cc1 229945379 YNZAAATWSNLIAG-LRSLUSHPSA-N 514.574 1.897 30 40 KDEB CCCCN1C(=O)/C(=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 245241668 MIKMJPORDZACJY-PXDQBNBQSA-N 561.588 1.519 30 40 KDEB C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 97971764 URTQATADKAKTAX-BXYCVNPTSA-N 706.870 1.920 30 40 KDEB biogenic,in-vitro C=C(CN(C)C)C(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 66124521 CZQYJARXPRSTCI-BDVBWOLYSA-N 535.546 1.449 30 40 KDEB C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 38139518 LABWQTNVUKYYIP-WXUGWSKNSA-N 582.731 1.398 30 40 KDEB biogenic,in-vitro N#Cc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 253398292 GWFPJORIBXJULQ-FNFLUXIASA-N 504.587 1.692 30 40 KDEB CC(=O)N=C1C=CC(=NNc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)C=C1 409415837 DWWLKNJUVOITOM-UHFFFAOYSA-N 522.517 1.879 30 40 KDEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046865 GLVYXJCNZXHDGF-HHHXNRCGSA-N 540.642 1.988 30 40 KDEB N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C\c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 102963829 CBFQVFKZHAGJGK-VGUWQBBVSA-N 531.594 1.769 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 118921735 KGNLUKFGQZPFST-VIDQGRKISA-N 591.654 1.547 30 40 KDEB CCOc1cc(Br)c(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311180 ZTUGJYAMTZVZPT-ATRMXRNASA-N 551.437 1.949 30 40 KDEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1I 408589738 FVNBXCOQJYHQBU-IZZDOVSWSA-N 552.062 1.885 30 40 KDEB COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)OC(C)C 408603418 QRXRNRSEUNBAJD-MYYYXRDXSA-N 515.571 1.330 30 40 KDEB CC(C)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C 2242101217 RVSSLHFYCSUAHY-JQGROFRJSA-N 501.540 1.764 30 40 KDEB CC(=O)OC[C@@H]1O[C@@H](Oc2cccc(C=C(C(C)=O)C(C)=O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496745 ZJPGBSAAIQFTSY-FMTGGWRCSA-N 534.514 1.710 30 40 KDEB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1\C(=O)N(CC(C)C)c2ccc(C)cc21 101098889 HICQIXWTNSAUJU-GNEVAVEXSA-N 561.588 1.374 30 40 KDEB C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)O 253532111 APZDDWSEXQOLKA-XMSHMWPTSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@@H]21 257402806 DBOVHQOUSDWAPQ-ZRSJLIKJSA-N 586.546 1.057 30 40 KDEB C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H]3CC[C@]12C 1772591873 SQFBAGNKVCWBHL-ONIHNEDESA-N 872.103 1.990 30 40 KDEB CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046875 PUZLRXQBRHQMNR-SSEXGKCCSA-N 594.690 1.902 30 40 KDEB C#CCOc1c(I)cc(I)cc1/C=N/NC(=N)N[N+](=O)[O-] 408733149 WLDCOTFCLOUDBN-GIDUJCDVSA-N 513.033 1.547 30 40 KDEB CCCCCCCCC[C@@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@@H](O)[C@H]1C 2332242315 AQLIJXGLJIEIPX-FIWISCORSA-N 599.766 1.740 30 40 KDEB Cc1cc2c(cc1C)[n+]([O-])c(C(=O)C/C(=N\NC(=S)NN)C(=O)Nc1cccc(C(F)(F)F)c1)c[n+]2[O-] 18209319 RKELGPLRKXZWSF-WKULSOCRSA-N 535.508 1.648 30 40 KDEB C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2OC)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 217404906 UGQWHTAYFDHAJJ-MHSYPZLLSA-N 520.586 1.778 30 40 KDEB COCCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 9013825 UHHLTNAQMAUWFV-RUZDIDTESA-N 513.572 1.682 30 40 KDEB C[C@@H](O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 70698760 FSMVAOYEDATITI-CBKWSJQBSA-N 561.628 1.271 30 40 KDEB biogenic COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118922018 XZENBRVCUDCZHT-OMBFDKQESA-N 587.666 1.456 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 408942550 DTYXOJMYVGRUFX-WBGVNRHWSA-N 645.094 1.876 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046893 NCZPZNCZYDOCFN-MUUNZHRXSA-N 568.652 1.368 30 40 KDEB C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 70692082 WOUOTTYQWSFPBE-GUDCMXINSA-N 531.602 1.910 30 40 KDEB biogenic CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)Nc1ccc(C#N)cc1 102777777 MLIIAWVRHPKHBU-QHCPKHFHSA-N 528.587 1.515 30 40 KDEB NC(N)=Nc1nc(CSCCC2=NS(=O)(=O)N=C(CCSCc3csc(N=C(N)N)n3)N2)cs1 72131309 NRRXZFHNRLQONH-UHFFFAOYSA-N 561.770 1.001 30 40 KDEB in-vitro CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](CS)C(=O)O 150344847 JDNGDIDURZRTFM-MNJZYRICSA-N 664.818 1.753 30 40 KDEB C=C1C[C@@H]2[C@@]3(C)[C@@H](O)CC(=O)C(C)(C)[C@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C 35459137 BTGVTHAIJREEMO-KQUVTZPLSA-N 534.602 1.538 30 40 KDEB biogenic,in-vitro O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CCC=CCCC1)ON1C(=O)CCC1=O 585672478 NVOXZBGFZZFRHC-PSXMRANNSA-N 866.996 1.798 30 40 KDEB CCCCN1C(=O)/C(=N\O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 101098904 MIKMJPORDZACJY-KCXUSLSFSA-N 561.588 1.519 30 40 KDEB Nc1ncnc2c1nc(N/N=C1/C(=O)c3cc(Br)ccc3N1Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 100753390 WCLWEFAYCXJCOR-ARNLCFIDSA-N 595.414 1.411 30 40 KDEB biogenic CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](CS)C(=O)O 150344851 JDNGDIDURZRTFM-XIJULWDYSA-N 664.818 1.753 30 40 KDEB CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@H]1OC 1529022431 WBPYTXDJUQJLPQ-LXPLEFCWSA-N 916.112 1.834 30 40 KDEB CNc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)c4)[C@H]3SC2)s1 6878964 WLSNXIXPZQMDEO-QNYVVPKKSA-N 541.662 1.105 30 40 KDEB O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12)ON1C(=O)CCC1=O 725325690 IBETWWKNNXABHK-BCRBLDSWSA-N 891.018 1.349 30 40 KDEB c1ccc(Cn2nc3c(n2)C(=Nn2cnnc2)c2nn(Cc4ccccc4)nc2C3=Nn2cnnc2)cc1 3142831 LBWAQWKTVFMIEF-UHFFFAOYSA-N 502.506 1.064 30 40 KDEB CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 256008332 WBPYTXDJUQJLPQ-VCBUWZNTSA-N 916.112 1.834 30 40 KDEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)N1CCOCC1 409353309 IXVSAOPBXBLXBH-UHFFFAOYSA-N 534.310 1.827 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 70692287 UDQPTNOXTIVREH-LOERYKEWSA-N 557.596 1.928 30 40 KDEB biogenic C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CS)C(=O)O 70692334 HFFSTHNVLCSKNL-JWISIDMESA-N 565.685 1.612 30 40 KDEB biogenic CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](CS)C(=O)O 150344853 JDNGDIDURZRTFM-CWUFTZIFSA-N 664.818 1.753 30 40 KDEB CCCCN1C(=O)/C(=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 245241665 MIKMJPORDZACJY-ASIZNWDLSA-N 561.588 1.519 30 40 KDEB CCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)C(C)C)O[C@@H](CO)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 67911690 YPZBTERWDWUANF-YKQRTTQVSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro CC(=O)N[C@H]1[C@@H](O/N=C2\C(=O)N(CCOc3ccccc3)c3ccccc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 101098921 KFONTIKHSXOYMM-KDMSRAIASA-N 611.604 1.489 30 40 KDEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C(=O)NC1=S 408902699 QCYVMUXXLFJXML-IZZDOVSWSA-N 516.313 1.966 30 40 KDEB CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@]56OC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)C[C@@H]5O[C@@H](O)[C@H]6O 100155686 AJNHZNGIYWGSEM-YMRGKOHDSA-N 542.581 1.404 30 40 KDEB biogenic,in-vitro COC[C@@H]1OC(=O)/C(=C/NCCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]21C 1772591781 OWPHUEMCKANAOZ-QKNDRYJZSA-N 531.558 1.915 30 40 KDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(OC)c1 102894941 MZEJACXDQORJEC-HOGKFDNTSA-N 516.572 1.784 30 40 KDEB C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 253389433 LABWQTNVUKYYIP-NKXNDESJSA-N 582.731 1.398 30 40 KDEB biogenic,in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 18155084 HQQUCNHBQPFSEL-XMMPIXPASA-N 509.559 1.860 30 40 KDEB COc1ccc(OC[C@H](O)Cn2c(N/N=C3\C(=O)Nc4ccc(Br)cc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 100518272 IGWRDJFJNUHQGZ-CYBMUJFWSA-N 584.387 1.403 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 102926530 YDDYJLIFVMDVNQ-YDJIHCHBSA-N 505.618 1.752 30 40 KDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCS(=O)(=O)N3CCCN(C)CC3)C[C@H]1C)C2=O 604404689 QSHJJPDEJKHZHU-MYYSRTQBSA-N 542.054 1.721 30 40 KDEB biogenic C=C1[C@H](O)[C@@]23CC[C@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@@H]2CC[C@@H]1C3 1565749093 AQFATIOBERWBDY-KUFWOFCUSA-N 770.825 1.122 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 408952408 OBDJPPAGZMZEAC-MLPXVHMNSA-N 598.613 1.952 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc2c(c1)OCO2 408957510 TWTHGXMITCKCFC-GRMAQJHJSA-N 512.519 1.936 30 40 KDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)N1CCOCC1 409404090 KDWPPGCAEASOMG-HZVDNRATSA-N 565.364 1.678 30 40 KDEB CCc1ccc(-n2c(=O)/c(=C/c3sccc3C)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)cc1 35387765 NWMBMZGYPBYOBX-AIDCNNQCSA-N 508.669 1.783 30 40 KDEB CN1CCN=C1c1cccc(Oc2nc(OC3=CC(=C(N)N)C=CC3=O)c(F)c(N(C)CC(=O)O)c2F)c1 70647180 QHVBWSIFLCIXBD-UHFFFAOYSA-N 526.500 1.896 30 40 KDEB in-vivo CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NCC(=O)O 118919081 ZQZZQUBVLJFYEM-JXYNLBINSA-N 618.724 1.454 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N(C)C)o1 408944460 GNTLYSCDPMSGDS-ZGOGOCENSA-N 501.540 1.866 30 40 KDEB CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245241579 JQQNUABAYWLNAQ-OUICJXMWSA-N 625.631 1.797 30 40 KDEB CS(=O)(=O)O[C@H]1CO[C@H](c2ccccc2)O[C@@H]1[C@H]1O[C@@H](c2ccccc2)OC[C@H]1OS(C)(=O)=O 86026374 YGOPSNHHGKAASZ-WVYKEMLSSA-N 514.574 1.904 30 40 KDEB COc1ccc(OC[C@@H](O)Cn2c(C)c(C#N)c(=O)n(C[C@H](O)COc3ccc(OC)cc3)c2=O)cc1 12947904 QKFFIBMYOSDPIP-OALUTQOASA-N 511.531 1.087 30 40 KDEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc(C(=O)O)c(O)c2)cc1 104147604 JMOJRHJHLMZCAO-STZFKDTASA-N 500.551 1.600 30 40 KDEB CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046899 HCLYUWFWMDJOGS-GDLZYMKVSA-N 580.663 1.512 30 40 KDEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12 102891944 UZVKUFAKCFPMOW-IFDPLDCXSA-N 513.572 1.526 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 70692336 PZDNWKQLZIDBGZ-LOERYKEWSA-N 555.580 1.704 30 40 KDEB biogenic CC(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2c(O)ccc3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2c(O)ccc3ccccc23)[C@@H]1O 79204475 UQDZTVYOULVNSL-ODVBFISESA-N 692.718 1.394 30 40 KDEB Cc1cc2c(cc1C)[n+]([O-])c(C(=O)C/C(=N/NC(=S)NN)C(=O)Nc1cccc(C(F)(F)F)c1)c[n+]2[O-] 102980805 RKELGPLRKXZWSF-FDVSRXAVSA-N 535.508 1.648 30 40 KDEB C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 299817138 FYQXODZRNSCOTR-FIGFQTJPSA-N 726.816 1.667 30 40 KDEB biogenic,in-vitro CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@@]5([C@H](O)CO)OCCC(=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O 1534691080 RCKHNABQBNIFRB-OCZJXFACSA-N 544.597 1.040 30 40 KDEB CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O 118918899 NGECZSLVPXAILM-WBERBWRFSA-N 564.676 1.173 30 40 KDEB CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 253532122 CBGLETFGTARBGG-DNBXDURWSA-N 524.563 1.515 30 40 KDEB biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5537072 XZBKWPMVJDJJJR-LXHROKJGSA-N 506.533 1.834 30 40 KDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1OC 8790541 UEOWMRCJIMMKLF-VHXYRJIDSA-N 500.460 1.152 30 40 KDEB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2C[C@@H](O)COc1ccc(Br)cc1 97949496 XCVXLPAUNDSQSG-BYXSLANXSA-N 529.351 1.777 30 40 KDEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc2C1=O 8790845 USMQMJBGKHKWGA-MLTJAMEPSA-N 501.444 1.752 30 40 KDEB biogenic C[C@@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70697778 INQIXVVMORTGSU-NCZFYBCOSA-N 563.644 1.063 30 40 KDEB biogenic CCCN1C(=O)/C(=N\O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 101098911 UQWVGKMOTKDFJB-RYTAVHBCSA-N 547.561 1.128 30 40 KDEB C=C[C@](C)(CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C/CC[C@@](C)(O)C=C)[C@H](OC(=O)/C(C)=C/CC[C@@](C)(O)C=C)[C@H]1O 253389524 OIMUSOLEDHKDCV-LZFCDJCFSA-N 840.957 1.246 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N(C)C)o1 408944454 GNTLYSCDPMSGDS-IQCWKEAXSA-N 501.540 1.866 30 40 KDEB COc1ccc(C(=O)N/C(=C/c2ccc(OC)c(OC)c2)C(=O)N/C(N)=N/S(=O)(=O)c2ccc(N)cc2)cc1 97983622 JZIIZUOJZKHVMU-KGENOOAVSA-N 553.597 1.885 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 408939527 BIGLCYUTGJYAGL-FGNLTJKTSA-N 529.506 1.821 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](C(=O)O)[C@H](C)O 217343963 JFLGWYQHQKEMMN-JGLGUJJISA-N 662.777 1.204 30 40 KDEB CN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 102888007 BUODDYKAVROQRX-OAWJJLAXSA-N 505.527 1.342 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])c(O)cc1O 408953096 ONHHJKVOHDGGPO-MFTCQQDRSA-N 545.505 1.527 30 40 KDEB COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@H]5[C@H]4[C@@H](O)C[C@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 585162722 YHBBVPPFLGHDFG-DMPDGHFLSA-N 634.675 1.604 30 40 KDEB CON=C(C(=O)NC1=C([O])N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1 1560407706 WSXQTROJXNBKLJ-MRXNPFEDSA-N 510.574 1.544 30 40 KDEB C=C1C[C@@H]2[C@@]3(C)[C@@H](O)CC(=O)C(C)(C)[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C 35459134 BTGVTHAIJREEMO-ZXGJFHQISA-N 534.602 1.538 30 40 KDEB biogenic,in-vitro O=C1C=C(S(=O)(=O)O)c2ccccc2/C1=N\Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12 59042860 WFTOCICBYWWPEM-DYTRJAOYSA-N 554.536 1.666 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N2CCN(C)CC2)o1 408956649 RPEFCSPJDOPABS-XPRZIIGNSA-N 556.620 1.552 30 40 KDEB C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC(=O)/C(C)=C/CC[C@@](C)(O)C=C 253389527 OIMUSOLEDHKDCV-WZUXIUPPSA-N 840.957 1.246 30 40 KDEB biogenic,in-vitro Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]314)C2=O 100898644 KXNUPFFSGSRABD-ZLDTUWTDSA-N 574.494 1.422 30 40 KDEB in-vitro CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 150339864 LKXJHTKDXMQMDM-TZPSRTRHSA-N 666.591 1.600 30 40 KDEB in-vitro C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 253532313 TZPGGHIYBMWPBI-AYYNIYKESA-N 566.644 1.871 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(=O)O)c(OC)c1 408951184 MVEHUHCEABMFPW-SXLMAHOOSA-N 572.571 1.679 30 40 KDEB CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3)c2=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1 1873495 RJYQTBZUMXVLTG-XLYVWGIVSA-N 519.495 1.717 30 40 KDEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046897 PCCFSDSUPYWDKW-LJAQVGFWSA-N 580.663 1.534 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 118919003 LMIRQZZJACVUIA-OEBPWVGXSA-N 559.612 1.720 30 40 KDEB C=C1C[C@H]2[C@@](C)([C@@H]3C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]13C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)C(=O)C[C@@H](O)[C@]12C 248328561 BTGVTHAIJREEMO-GVLNKOENSA-N 534.602 1.538 30 40 KDEB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 252448879 JQQNUABAYWLNAQ-OYIHNDFSSA-N 625.631 1.797 30 40 KDEB C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4N)O[C@H]3CC[C@]12C 1772591171 KKICDZMXOJIQOW-PSZQHJCZSA-N 871.119 1.956 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046915 ZUOVTJLITSZAST-PMERELPUSA-N 594.690 1.902 30 40 KDEB CC1(C)[C@@H]2CC[C@]3(C)[C@@H](CC=C4[C@@H]5C[C@](C)(CO)C[C@H](O)[C@@]5(C)CC[C@@]43C)[C@]2(C=O)CC[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 514287953 PCPOJCNRMQVMOI-ZGLQVVCESA-N 824.958 1.124 30 40 KDEB biogenic,in-vitro N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CCN(C(=O)N5CCOCC5)CC4)cs3)n2)C1 585294449 RPMVYXWGSMUKAU-GOSISDBHSA-N 525.639 1.590 30 40 KDEB CCOC(=O)[C@@]1(C)C(C(=O)C(=O)NCCN2CCNCC2)=C(Nc2ccccc2)C(=O)N1c1ccccc1 66091521 MJYLUYVYZYWPQE-MUUNZHRXSA-N 519.602 1.312 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O 70698887 JAXNGXDDJMTFDU-XNBARSSYSA-N 575.655 1.159 30 40 KDEB biogenic Cc1nc(Nc2nc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 585293726 LDEWWAHCKCAOIQ-IBGZPJMESA-N 539.666 1.898 30 40 KDEB O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)o1 102934214 WQIGJNFJLNWFPI-KGENOOAVSA-N 524.581 1.366 30 40 KDEB C=C[C@@H]1C2=CCOCC2=CO[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 37246038 HVUSLFQHAPTFPZ-FOOVFSTESA-N 510.492 1.085 30 40 KDEB CO[C@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@H](O)C(C)=C[C@H](C)[C@H]1O)C2=O 306146327 FQHAJOLMHIBHDX-XNPCKXIDSA-N 502.608 1.618 30 40 KDEB in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O)cc1O 408951765 NLFPNDOYSLDTMF-FGNLTJKTSA-N 500.508 1.618 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])c(O)cc1O 408953106 ONHHJKVOHDGGPO-ZZYIKFAESA-N 545.505 1.527 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)c(OC)c1 38139778 KCBHWTKWOGZTCT-JOCHJYFZSA-N 532.571 1.646 30 40 KDEB CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 253529873 YPZBTERWDWUANF-VYPUAITNSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro C=C1[C@]2(C)OC(=O)[C@@]34O[C@]5(C(=C)[C@]6(C=CC(=O)OC6(C)C)C[C@H](O)[C@@]5(C)[C@@]13C(=O)O[C@H]4C)[C@@H]2OC(C)=O 253388175 RPVGSSWTJOSAQC-IOAUPUMSSA-N 514.527 1.448 30 40 KDEB biogenic,in-vitro CC(=O)Nc1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(NC(C)=O)cc3)CC2)cc1 8618715 IFHJUQCETJSFJN-RYQLWAFASA-N 554.706 1.347 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 100495345 AEWMGXPPDBRKJB-NSLMONLDSA-N 612.548 1.841 30 40 KDEB CSCC[C@@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 79216812 LXGZVGMIWXLECK-AOGABJORSA-N 664.818 1.940 30 40 KDEB biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(=O)O)cc1 408943102 FCVGSRWIXBLFPQ-NLISFCJGSA-N 542.545 1.671 30 40 KDEB C#CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C 888086841 WMHPLGWQQONPQL-UHFFFAOYSA-N 507.621 1.277 30 40 KDEB CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(NN)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-] 100075432 IHLWMOVLLFRHCW-UHFFFAOYSA-N 629.624 1.468 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C)C(=O)O 118919027 IDJSATHWBOPJSV-DWPSLQJMSA-N 632.751 1.843 30 40 KDEB CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 118936593 UPBUGICUKQIKTJ-GFFMXXGPSA-N 502.604 1.725 30 40 KDEB in-man CC(C)(O)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 253506118 QCAZYVAEXLGYLV-SIBHECFXSA-N 678.816 1.102 30 40 KDEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/NC(=O)S[C@@H]3CC(=O)OC)NC2=O)cc1 16778990 AHJRLUIVSDSWQS-CHWSQXEVSA-N 507.550 1.481 30 40 KDEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 29747575 VTOOYMMSOKARDV-QHCPKHFHSA-N 542.614 1.013 30 40 KDEB CCCN1C(=O)/C(=N\O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 101098908 UQWVGKMOTKDFJB-FRXGQEJRSA-N 547.561 1.128 30 40 KDEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/NC(=O)S[C@@H]3CC(=O)OC)NC2=O)cc1 16778988 AHJRLUIVSDSWQS-OLZOCXBDSA-N 507.550 1.481 30 40 KDEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](OC(=O)/C(=C/C)CO)[C@H]3[C@]3(CO3)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12 103899400 ARVIDAQMVLXQIX-NVMLXUMBSA-N 516.543 1.721 30 40 KDEB C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(-c3cccc(O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 100245610 FWSMZQZCMSGCCU-WTONXPSSSA-N 586.546 1.057 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C(=O)O)[C@H](C)O 217343864 JFLGWYQHQKEMMN-IDIYWGNMSA-N 662.777 1.204 30 40 KDEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C(=O)NC1=S 408902003 DLIUSGHEWVPCRB-IZZDOVSWSA-N 516.313 1.664 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 408954118 PFSFQGOVZXZMAP-WOEPFXTOSA-N 598.613 1.952 30 40 KDEB COC(=O)COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409408838 ZNVWFWOALUGXPB-MWDDYTRKSA-N 510.284 1.993 30 40 KDEB C#CCOCCOCCOCCOCCNC(=O)O[C@@H](C)c1cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)ccc1[N+](=O)[O-] 575411022 OMTHNWBCRDLESW-BXRIHWRDSA-N 927.084 1.996 30 40 KDEB CN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 20390549 MNHIVGRLDXLCHU-MUUNZHRXSA-N 519.554 1.889 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1C(=O)O 408951927 NOUSXXHCNNCZJN-NXZMHMISSA-N 512.519 1.905 30 40 KDEB CN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 20390340 KPWPSSMYNVIWFI-HHHXNRCGSA-N 505.527 1.499 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1 408955854 QXJWXHKJXBJJSF-ROKKHWFHSA-N 559.532 1.830 30 40 KDEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1 102886021 PCHSKXREMGDWSP-ZHHPLPSFSA-N 508.527 1.998 30 40 KDEB N#CCCNS(=O)(=O)c1ccc(C(=O)OCCCOC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1 38140422 HKVUKGDKVXQYKV-UHFFFAOYSA-N 548.599 1.474 30 40 KDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)nnc12 103126721 KGPZMKHLORFFRF-UHFFFAOYSA-N 570.653 1.991 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N(C)C)o1 408944456 GNTLYSCDPMSGDS-UZLDXKMBSA-N 501.540 1.866 30 40 KDEB CC(=O)Nc1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(NC(C)=O)cc3)CC2)cc1 104062922 IFHJUQCETJSFJN-WFOJNGAISA-N 554.706 1.347 30 40 KDEB COC1=C(N)C(=O)C2=C(CC[C@@H](c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)N2)C1=O 2036597 SQYHNFNEPRVUKC-LBPRGKRZSA-N 510.503 1.707 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 70699356 SDQKOBBVHBDGSU-NTLPXVQHSA-N 611.692 1.945 30 40 KDEB biogenic C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222699994 XHDGLJGMABCUKT-HXUWFJFHSA-N 501.605 1.806 30 40 KDEB COc1cc([C@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCN1C(=O)C=CC1=O 606235279 YDJBJIRRIMMTEU-AWEZNQCLSA-N 562.488 1.082 30 40 KDEB C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S 2342287 RTGJADOBLJYTDE-DFSFMLJYSA-N 513.601 1.258 30 40 KDEB COC(=O)[C@@]12OC[C@]34[C@H]1[C@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)=C(O)C(=O)C[C@@]1(C)[C@H]4[C@H](O)[C@@H]2O 59364554 IRQXZTBHNKVIRL-WLVKYIPUSA-N 548.585 1.153 30 40 KDEB CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H](C/N=C/c2ccc(O)c3ccccc23)[C@H](CO)O[C@H](O)C/N=C/c2ccc(O)c3ccccc23)[C@@H]1O 217411882 OLPZZBWHABRAJU-SSVWWOFYSA-N 692.718 1.394 30 40 KDEB CCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(Br)c1OCC(=O)N(C)C 16050332 NCWDGHIMBKUOLV-YDZHTSKRSA-N 516.462 1.445 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5537066 XZBKWPMVJDJJJR-LLVBAIKDSA-N 506.533 1.834 30 40 KDEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 5085473 HUDHPOXZMUHYAB-JYBPCKLXSA-N 542.541 1.290 30 40 KDEB C[C@H](O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70697781 INQIXVVMORTGSU-VRGZETEBSA-N 563.644 1.063 30 40 KDEB biogenic CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12 20394762 RIGMKSYKPSCFIE-RUZDIDTESA-N 512.588 1.207 30 40 KDEB COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O 5160187 SUWQGLGDFGHZNH-WBWZXODPSA-N 565.575 1.782 30 40 KDEB biogenic,in-vitro COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1OC 13232339 AXUVDLUWFATSNL-FLKNIFQJSA-N 508.535 1.635 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1 102926527 YDDYJLIFVMDVNQ-NHFXJNLRSA-N 505.618 1.752 30 40 KDEB CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC 245224403 WBPYTXDJUQJLPQ-SNHUNURXSA-N 916.112 1.834 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(=O)O)c(OC)c1 408951176 MVEHUHCEABMFPW-AZKBCTPRSA-N 572.571 1.679 30 40 KDEB CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046797 ZLEDVXQLOYXKFC-MHZLTWQESA-N 540.642 1.988 30 40 KDEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(O)c1 102890724 JOLXCQMBACATDB-MOBKVPTQSA-N 516.572 1.871 30 40 KDEB CC(C)C[C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@@](CC(=O)O)(C(=O)O)O1 212621337 YTXSYWAKVMZICI-VLIAUNLRSA-N 517.127 1.543 30 40 KDEB COC(=O)[C@@]12OC[C@]34[C@H]1[C@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@H](O)[C@@H]2O 59364558 IRQXZTBHNKVIRL-ZNCPGNDDSA-N 548.585 1.153 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C)C(=O)O 118919028 IDJSATHWBOPJSV-JBMISYBPSA-N 632.751 1.843 30 40 KDEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 8618612 HUDHPOXZMUHYAB-UCJVNXGBSA-N 542.541 1.290 30 40 KDEB in-vitro C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 70672365 NITTYFNDGWFEGJ-ASNFZAELSA-N 528.650 1.667 30 40 KDEB biogenic O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 29747574 VTOOYMMSOKARDV-HSZRJFAPSA-N 542.614 1.013 30 40 KDEB C=[N+](CNC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C 95551261 IFJSDRFMXQTEAV-UIOOFZCWSA-O 757.778 1.621 30 40 KDEB CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@H]1OC(N)=O)C2=O 100006548 KUFRQPKVAWMTJO-QSTRRNJOSA-N 616.756 1.913 30 40 KDEB in-vitro CSCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O 255977946 HZPSWNVHTKOMLQ-MYGLTJDJSA-N 548.731 1.588 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc([N+](=O)[O-])o1 408946269 ILIYTHWLSGFTPL-RZBALULQSA-N 503.468 1.708 30 40 KDEB C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C\COC(=O)CC(=O)O 67913433 APZDDWSEXQOLKA-CGLHBLSOSA-N 570.676 1.295 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O 408946185 IFLTXZCXKFWJIS-RZXWLODDSA-N 610.649 1.223 30 40 KDEB O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12 725325711 VLDILOCSPCYAIX-VSJLXWSYSA-N 793.945 1.826 30 40 KDEB CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70692079 OSMRXGFGPXOGSO-AOGABJORSA-N 632.751 1.987 30 40 KDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 408942544 DTYXOJMYVGRUFX-BSTKIYPNSA-N 645.094 1.876 30 40 KDEB C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 38139520 LABWQTNVUKYYIP-VHROJXDYSA-N 582.731 1.398 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]45O[C@]35[C@H]3C(=O)[C@@H](O)[C@]1(C)C[C@]32O 67903449 SZIDPCXTWHHMAY-LUUUZSLOSA-N 516.543 1.063 30 40 KDEB biogenic,in-vitro Cc1ccc(-n2c(=O)/c(=C\c3ccc4c(c3)OCO4)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)c(C)c1 102963986 HFXCJOHWLLHIMS-PUEPOOKBSA-N 532.622 1.196 30 40 KDEB C[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)[C@@](C)(O)CO 253532511 GGLFMIALTLLMEJ-PPGYTQGVSA-N 510.668 1.072 30 40 KDEB biogenic,in-vitro COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]45O[C@]35[C@@H]3C(=O)[C@@H](O)[C@]1(C)C[C@@]32O 253389613 SZIDPCXTWHHMAY-MVPQNSTESA-N 516.543 1.063 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc2c(c1)OCCO2 408946242 IGZJODBUGLTUDO-AHEQEGGASA-N 526.546 1.978 30 40 KDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(C)=O 85480062 HJFSOLRPKRHPEE-RHBZXLNZSA-N 503.677 1.926 30 40 KDEB CCCN1C(=O)/C(=N/O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 59527715 UQWVGKMOTKDFJB-KVMBFCMNSA-N 547.561 1.128 30 40 KDEB N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@H]1CCCO1 13134693 YLZXWOJECOAGHA-CQSZACIVSA-N 502.535 1.289 30 40 KDEB CSc1nc(O)c(N=CC=Nc2c(O)nc(SC)nc2N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1 263593996 BXMMEHYIGJGYKP-KDDQKKHSSA-N 882.884 1.353 30 40 KDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cccc(C#N)c3)cc2)c1 575420273 ACARCFZERMMBHS-DNQXCXABSA-N 572.646 1.584 30 40 KDEB C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@@]31CO1 1534684186 MTCJPNLHWBJVAG-GDZUIIPYSA-N 548.629 1.366 30 40 KDEB CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O 67913203 YINNEDVQUNYQEZ-JRIAKSEUSA-N 664.833 1.613 30 40 KDEB biogenic,in-vitro CC(C)(CO)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118919124 FLRUXAUWDKIEPL-PXIYZAEOSA-N 533.662 2.000 30 40 KDEB C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 253617184 NEFYSBQJYCICOG-FORYHHIXSA-N 520.663 1.891 30 40 KDEB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1O/N=C1\C(=O)N(CCOc2ccc(C)cc2)c2ccccc21 101098925 JQQNUABAYWLNAQ-GBAMBDOBSA-N 625.631 1.797 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O)c(OC)c1 408946289 IMGHXXLTIGEEPY-PXRRYSCDSA-N 514.535 1.921 30 40 KDEB C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 1775964536 WBQVRPYEEYUEBQ-VIAAYMSASA-N 838.941 1.218 30 40 KDEB biogenic,in-vitro CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 100061980 SZYSLWCAWVWFLT-UTGHZIEOSA-N 608.766 1.417 30 40 KDEB in-vitro COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cnn(C)c1)C2=O 604404790 RYABOTQJGFGEST-NQWLWARPSA-N 567.986 1.923 30 40 KDEB biogenic Cc1nnnn1N/C=C1\C=CC(=O)C(C(C2=C/C(=C/Nn3nnnc3C)C=CC2=O)c2ccc(O)cc2)=C1 95092799 PBLRUGKPXXSWKC-HBKJEHTGSA-N 510.518 1.451 30 40 KDEB investigational CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046864 GLVYXJCNZXHDGF-MHZLTWQESA-N 540.642 1.988 30 40 KDEB C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]3O[C@H]3CC[C@@]4(C=O)[C@H](CC[C@]5(C)[C@H]4CC=C4[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]45C)C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 253389287 GGYFTLUVQMVCMN-GXHKVUNYSA-N 911.092 1.550 30 40 KDEB biogenic,in-vitro C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(-c3cccc(O)c3)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O 100794743 FWSMZQZCMSGCCU-JKUABQLYSA-N 586.546 1.057 30 40 KDEB CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c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c3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245241590 KFONTIKHSXOYMM-PRPCMPOISA-N 611.604 1.489 30 40 KDEB CCCN1C(=O)/C(=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 245241951 UQWVGKMOTKDFJB-XQOBWKGQSA-N 547.561 1.128 30 40 KDEB C=CCOC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)OCC=C 4887065 CAIITVOQIKRINR-USTZCAOPSA-N 562.521 1.408 30 40 KDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O 70697077 RESORBICGDCNNU-NSUAHFFNSA-N 533.618 1.704 30 40 KDEB biogenic C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@H](C)O)C(=O)C2=CN1[C@@H](CCC(N)=O)C(=O)O 1772591254 OTHNXWAPZRPPQA-XCAOIPJVSA-N 577.030 1.946 30 40 KDEB N#Cc1c(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc2c1CCCC2 16012683 MZCNIZVDJPVIRD-UNKHORCTSA-N 509.975 1.952 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O 70692241 SACMVAKZDXPVPG-IFXGMEADSA-N 573.639 1.367 30 40 KDEB biogenic C=C(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 97971618 KISJFUMXCJBLJV-ONVWLEARSA-N 664.833 1.574 30 40 KDEB biogenic,in-vitro CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 253506114 QCAZYVAEXLGYLV-PJGMKCBQSA-N 678.816 1.102 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(O)c(OC)c1 408953775 OZHJOMNTPLYAQO-ZOWGGAOYSA-N 544.561 1.930 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3OCO[C@H]23)cc1 3093189 YNZAAATWSNLIAG-ZDNVTZCJSA-N 514.574 1.897 30 40 KDEB COc1ccc(/C=N/NC(=N)c2nonc2NCNc2nonc2C(=N)N/N=C/c2ccc(OC)c(OC)c2)cc1OC 100929566 MSVDMNFAKWVYDN-CHBSYIIJSA-N 592.577 1.867 30 40 KDEB C=CCn1c(S[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccccc1 101368440 OKOBRLKGAITLQQ-YWCCWUOUSA-N 546.602 1.879 30 40 KDEB C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 575448165 NEFYSBQJYCICOG-FOOJWXPPSA-N 520.663 1.891 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 20389480 GIPPDGLSWVJWBY-NDEPHWFRSA-N 519.554 1.889 30 40 KDEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)CC1 100270100 VCTQSLFETLATJV-NHFJDJAPSA-N 558.661 1.955 30 40 KDEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 100875583 YTXPYAOVGILCLQ-GYHWCHFESA-N 518.642 1.899 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C(=O)O)[C@H](C)O 217344049 JFLGWYQHQKEMMN-DIICSTIRSA-N 662.777 1.204 30 40 KDEB CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O 49601782 CBGLETFGTARBGG-JHKWJYMUSA-N 524.563 1.515 30 40 KDEB biogenic,in-vitro CSc1nc(O)c(N=CC=Nc2c(O)nc(SC)nc2N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1 263593998 BXMMEHYIGJGYKP-YOUHWVHBSA-N 882.884 1.353 30 40 KDEB COc1ccc(C[C@@H](/N=C/c2ccc3c(c2)OCO3)C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 104249228 DYZDXADMEWEHNG-RPVYBDPYSA-N 603.636 1.095 30 40 KDEB C=C1[C@]2(C)OC(=O)[C@@]34O[C@]5(C(=C)[C@]6(C=CC(=O)OC6(C)C)C[C@H](O)[C@@]5(C)[C@@]13C(=O)O[C@@H]4C)[C@H]2OC(C)=O 253388174 RPVGSSWTJOSAQC-DWSIQPCGSA-N 514.527 1.448 30 40 KDEB biogenic,in-vitro COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(OC)c1 102894942 MZEJACXDQORJEC-MOBKVPTQSA-N 516.572 1.784 30 40 KDEB O=C1/C(=N\Nc2ccccc2S(=O)(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)CCOS(=O)(=O)O)c4)n3)c21 196117451 HERWTGFMRUKTJL-NHYZDEDTSA-N 896.294 1.992 30 40 KDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O 17546234 SITGESSQYNYLMU-HSZRJFAPSA-N 531.978 1.638 30 40 KDEB NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1 20283360 JWTVLYUFORGDDM-UHFFFAOYSA-N 505.622 1.808 30 40 KDEB C=C(CN(C)C)C(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 66124525 CZQYJARXPRSTCI-BMLQBVLXSA-N 535.546 1.449 30 40 KDEB C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2OC)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 100746409 UGQWHTAYFDHAJJ-YONYVYDISA-N 520.586 1.778 30 40 KDEB biogenic CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](/N=C/c2ccc(OC(=O)c3cccnc3)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O 245265312 FVRXJTOOBWFGGL-XQCIBGGJSA-N 556.524 1.803 30 40 KDEB CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046874 PUZLRXQBRHQMNR-PMERELPUSA-N 594.690 1.902 30 40 KDEB O=C(CS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1 102927767 VDKSJFAYJHMDAM-MRVPVSSYSA-N 594.461 1.236 30 40 KDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@H]1C)C2=O 1547138837 UFCSWSIEXCTGEA-IRKOEAANSA-N 646.118 1.933 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 408959047 YCFTXHDLOIIAJV-SGOVLUMTSA-N 574.503 1.729 30 40 KDEB C=[N+](CNC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)CNC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C 95551259 IFJSDRFMXQTEAV-IZZNHLLZSA-O 757.778 1.621 30 40 KDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccc(Br)cc31)n2C[C@H](O)COc1ccccc1 97958960 SRSUZOAZAVJOLG-ZDUSSCGKSA-N 554.361 1.394 30 40 KDEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 100875620 XXJRZVDBQKSIMG-PHLKBOCDSA-N 548.668 1.522 30 40 KDEB CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O 100797826 GTQCHJYVKDXMRU-AVKNUUJGSA-N 566.729 1.108 30 40 KDEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1 103055943 CZTNFPGZCFDNHB-UHFFFAOYSA-N 551.606 1.981 30 40 KDEB O=[N+]([O-])c1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C\c3ccc([N+](=O)[O-])cc3)CC2)cc1 104062940 DJXAPERVNXEKGZ-JZTLMNBPSA-N 530.596 1.247 30 40 KDEB CCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 96006023 ZCCUWMICIWSJIX-XHNDKCDBSA-O 685.708 1.220 30 40 KDEB fda N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4ccccc4C(=O)N3)CC[C@@H]2O)cc1 514287644 SRTVGKKKDWMDMH-LVBBYBRXSA-N 504.587 1.738 30 40 KDEB O=[N+]([O-])c1cc/c(=N/N=C2C(=N\N=c3/ccc([N+](=O)[O-])c[nH]3)/C=C(S(=O)(=O)O)c3ccccc3/2)[nH]c1 18282984 DSWXTZOKTQVAPL-FIKJPGFWSA-N 510.448 1.663 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 102437912 GOAWKDHLRQMPRH-MRJHHRETSA-N 500.577 1.086 30 40 KDEB CS(=O)(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)CO[C@H](OCc2ccccc2)[C@@H]1OS(C)(=O)=O 104148620 GCYHWZHCVZGHPA-HUUJSLGLSA-N 500.547 1.475 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](CCC(N)=O)C(=O)O 150344955 OIKRAKPYDRLIKA-VDRCLJAASA-N 689.803 1.088 30 40 KDEB C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 257491116 NEFYSBQJYCICOG-BPWNMNPQSA-N 520.663 1.891 30 40 KDEB biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2 408951997 NSUGMHSZACGCCV-HFBSOKRTSA-N 557.516 1.844 30 40 KDEB C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3ccc(C)cn3c2=O)SC1=S 100861907 WXUSBLLICWZRHK-FDIDWWNZSA-N 527.628 1.648 30 40 KDEB CS/C(=N\S(=O)(=O)c1ccccc1)S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100955310 BFTUEJZVKGKDSJ-WQDTVZHCSA-N 577.655 1.911 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc([N+](=O)[O-])o1 408946270 ILIYTHWLSGFTPL-XKQYZGMESA-N 503.468 1.708 30 40 KDEB C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O 44280806 HNNFRQFXBWSJBX-MTUTWWBMSA-N 562.656 1.388 30 40 KDEB biogenic C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 118920428 SZMXBLNRSKSXJT-RGXGJHLCSA-N 557.596 1.496 30 40 KDEB CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC1[C@@H](O)[C@@H](OP(=O)(O)O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 150339866 QXHVLVSULWMTCV-CKBZYNTQSA-N 746.570 1.717 30 40 KDEB in-vitro CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 253532125 CBGLETFGTARBGG-ZGKSAKGPSA-N 524.563 1.515 30 40 KDEB biogenic,in-vitro CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)[C@H](O)C(=O)O 118921779 FDGAMRAWLJULKY-JQRWXTIVSA-N 589.682 1.477 30 40 KDEB O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2C1=NNc1ccc(S(=O)(=O)O)c2ccccc12 409415841 KBXPFAMZTAAOQS-UHFFFAOYSA-N 538.537 1.992 30 40 KDEB C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 70698753 FSMVAOYEDATITI-GMNFYVRTSA-N 561.628 1.271 30 40 KDEB biogenic CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 97987829 FTDJXQXAQCDBPI-HHHXNRCGSA-N 540.642 1.988 30 40 KDEB O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]2OS(=O)(=O)O[C@@H]21)c1ccccc1 102579480 NUORHDQEVYHNDG-QYUDBREXSA-N 537.510 1.862 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](CCC(N)=O)C(=O)O 217346529 OIKRAKPYDRLIKA-SSCVHTJYSA-N 689.803 1.088 30 40 KDEB CN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 98046767 WNPDDYSIMQVWAC-NDEPHWFRSA-N 568.652 1.368 30 40 KDEB O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]2OS(=O)(=O)O[C@H]12)c1ccccc1 102579476 NUORHDQEVYHNDG-FAODYONGSA-N 537.510 1.862 30 40 KDEB C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O 70673502 JVAQUBFZUTVVMY-JRVGDBFESA-N 577.715 1.643 30 40 KDEB biogenic C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1O[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3N)CC[C@@]21C 1772591172 KKICDZMXOJIQOW-RWOFQCEZSA-N 871.119 1.956 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 102486961 ZBMKIAUSAXAXLE-MOBKVPTQSA-N 514.604 1.476 30 40 KDEB COCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 102888204 FDGSERYHDNJIFJ-BAVOEBSPSA-N 513.572 1.526 30 40 KDEB CC(=O)OC[C@H]1O[C@@H](Sc2c(O)c3c(c(O)c2S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)C(O)=C(O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 217370673 NLVYWUINCSLUED-VEURVFJTSA-N 946.864 1.155 30 40 KDEB N=C(N/N=C/c1ccccc1O)c1nonc1NCNc1nonc1C(=N)N/N=C/c1ccccc1O 16449029 NDDNJOIBDROFPF-AGGYBRLQSA-N 504.471 1.243 30 40 KDEB C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C(=O)C=C4[C@@H]6CC(C)(C)C[C@H](O)[C@]6(C)CC[C@]45C)C3(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 253501132 ZLOTZUGMLIVSJQ-RJALUXNBSA-N 911.092 1.550 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 408938519 ANZCRSFZFGWYBL-QYGCJLFASA-N 574.503 1.729 30 40 KDEB Cc1cc(/C=N/Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 12524444 BTAJABGNXMPOJJ-WYMPLXKRSA-N 500.541 1.841 30 40 KDEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222931862 DBRKYCAZRNVBLY-HXUWFJFHSA-N 531.631 1.814 30 40 KDEB C[C@H](CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C 253532289 RCDRNOBFNNSZNW-NLTGZEPCSA-N 766.966 1.577 30 40 KDEB biogenic,in-vitro N#CCCN(CCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 96022298 LQTUHVVVZSOCPS-FNCQTZNRSA-N 724.862 1.940 30 40 KDEB C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@H]3CC[C@]12C 575448166 NEFYSBQJYCICOG-MSXMDBEQSA-N 520.663 1.891 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CS)C(=O)O 118920744 HFFSTHNVLCSKNL-PJEHIZFXSA-N 565.685 1.612 30 40 KDEB COCCCn1c(=O)/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s/c1=C(\C#N)C(=O)N1CCCC1 102963296 VOWRYTZEQTZPMI-IKVNLRJMSA-N 525.631 1.970 30 40 KDEB CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100816295 JQQNUABAYWLNAQ-RAENWLFYSA-N 625.631 1.797 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1 408955859 QXJWXHKJXBJJSF-SKALTOFESA-N 559.532 1.830 30 40 KDEB CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 253618279 DUIATCQAKMZOAD-WRHGPDBOSA-N 595.605 1.919 30 40 KDEB COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@H]3[C@@H]2C[C@H](O)[C@@H]2[C@H]3CCC3=CC(=O)CC[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 585162723 YHBBVPPFLGHDFG-SHDFGKESSA-N 634.675 1.604 30 40 KDEB CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 67910321 QKEJRKXVLGOJMB-LSRXQHEWSA-N 718.837 1.449 30 40 KDEB biogenic,in-vitro COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cc4c(=O)n(CC#N)c(=O)n(C)c4nc3C[C@H]1C)C2=O 1547139748 ZKZSKSUJYRAHOT-ZZDSUILFSA-N 510.890 1.678 30 40 KDEB biogenic N#Cc1cc(C#N)c(SCC(=O)NCCCCCCNC(=O)CSc2nc(N)c(C#N)cc2C#N)nc1N 98023036 NSPSANCSBJKTPC-UHFFFAOYSA-N 548.658 1.805 30 40 KDEB CO[C@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1O)C2=O 102813295 XYFFWTYOFPSZRM-DOTFBWGYSA-N 545.633 1.721 30 40 KDEB CS(=O)(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)CO[C@H](OCc2ccccc2)[C@@H]1OS(C)(=O)=O 104148610 GCYHWZHCVZGHPA-HDAAZOAOSA-N 500.547 1.475 30 40 KDEB COC(=O)[C@@]12[C@@H]3[C@@H]4OC(=O)[C@]3(C)C[C@H]3[C@]1(C)[C@H](C=C1C(=CC(=O)OC1(C)C)[C@@]31CO1)O[C@]2(O)[C@H](C)O4 1772591548 DVNMUVHPUGDIPW-APKNGYPPSA-N 502.516 1.154 30 40 KDEB O=C(CS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 102927770 VDKSJFAYJHMDAM-QMMMGPOBSA-N 594.461 1.236 30 40 KDEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 104394834 IHDJAOSOHWMBRL-ZHZULCJRSA-N 545.552 1.708 30 40 KDEB CC(=O)O[C@H]1C[C@H](O)[C@]2(CO2)[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]12C 59144714 VXDWKDPOYAZLDR-TWEGWBIASA-N 588.650 1.444 30 40 KDEB biogenic CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 85902226 QCAZYVAEXLGYLV-HPCBBFKLSA-N 678.816 1.102 30 40 KDEB biogenic,in-vitro CN1C(=O)/C(=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)c2cc(Br)ccc21 97970368 KALKUPQJIWRVHY-ABBNIBMJSA-N 568.388 1.418 30 40 KDEB CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1 255983899 KRTGQDGIPNXUGP-DYESRHJHSA-O 603.703 1.293 30 40 KDEB C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccc([N+](=O)[O-])cc1 17138689 BRAOTGYZRHVQIQ-AKALQGJJSA-N 521.534 1.926 30 40 KDEB C=C1C[C@H]2[C@@](C)([C@@H]3C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]13C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)C(=O)C[C@@H](O)[C@]12C 248328564 BTGVTHAIJREEMO-MNSQNWAHSA-N 534.602 1.538 30 40 KDEB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245231259 AEWMGXPPDBRKJB-SUGKCJJMSA-N 612.548 1.841 30 40 KDEB COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(COC(C)=O)[C@H]3[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)OC=C[C@@H]23)cc1OC 85340991 LVWBWEXOEXZBHY-GJNVVVMCSA-N 736.676 1.146 30 40 KDEB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 252448880 JQQNUABAYWLNAQ-RLYSLUBMSA-N 625.631 1.797 30 40 KDEB CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@@]56OCC(=CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)C[C@@H]5O[C@@H](O)[C@H]6O 958317956 AJNHZNGIYWGSEM-SCCJZWNDSA-N 542.581 1.404 30 40 KDEB CC(=O)[C@]12CCC=CC(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)[C@@H]5O[C@@]5(CCO1)[C@@H]2O)[C@]3(C)[C@]41CO1 1534684178 DRZCTJUHSSLCEB-IBEQVKJLSA-N 544.597 1.711 30 40 KDEB C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCNC(C)=O 4237015 BMTXPHWWVMIAEJ-FJPMOXAOSA-N 508.641 1.936 30 40 KDEB biogenic,in-vitro CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OS(C)(=O)=O 37246220 ZCEYAPZURRDIDV-RVEDGADZSA-N 509.489 1.951 30 40 KDEB CCCCN1C(=O)/C(=N/O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 59527720 MIKMJPORDZACJY-LCJWTGGFSA-N 561.588 1.519 30 40 KDEB CC(=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2ccc(O)c3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2ccc(O)c3ccccc23)[C@@H]1O 79209940 OLPZZBWHABRAJU-LFDAJKOGSA-N 692.718 1.394 30 40 KDEB C=[N+](CNC(=O)CNC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)CNC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C 95551260 IFJSDRFMXQTEAV-CLJLJLNGSA-O 757.778 1.621 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 102436456 KGXUBXKVKJFIJU-MOBKVPTQSA-N 517.579 1.830 30 40 KDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 102704388 NLPBTNXCATYLAT-HOGKFDNTSA-N 544.586 1.599 30 40 KDEB CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 100797829 GTQCHJYVKDXMRU-IFJHUVFGSA-N 566.729 1.108 30 40 KDEB COC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)OC 70698564 UDHORHSGYFBIQZ-SEYUJESISA-N 547.645 1.624 30 40 KDEB biogenic CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](CS)C(=O)O 217344471 JDNGDIDURZRTFM-CNCBXGDKSA-N 664.818 1.753 30 40 KDEB C/C(=N\OCC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 97981067 HKLANABEDDPKIY-YZSQISJMSA-N 533.559 1.667 30 40 KDEB COC(=O)/C(C)=C/C=C/[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](C[C@@H](C)CC1=C(N)C(=O)C=C(N)C1=O)OC 104190316 RSEUDHKDKIAVEF-QDMSRJTBSA-N 577.675 1.723 30 40 KDEB CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](C/N=C/c2ccc(O)c3ccccc23)[C@@H](CO)O[C@H](O)C/N=C/c2ccc(O)c3ccccc23)[C@@H]1O 79209931 OLPZZBWHABRAJU-ASUXMOJUSA-N 692.718 1.394 30 40 KDEB CS(=O)(=O)OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@H](c2ccccc2)O[C@@H]1COS(C)(=O)=O 104108300 AIGIWGDJKSCQKD-OBHIHTNZSA-N 514.574 1.904 30 40 KDEB C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1C)c1ccc(C(=O)N[C@H](CCc2nn[nH]n2)C(=O)O)c(F)c1 3832382 IEJSCSAMMLUINT-OAQYLSRUSA-N 532.536 1.648 30 40 KDEB C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](OC(C)=O)C1=C(C)C2=C(C=CC(=O)OC2(C)C)[C@H](O)[C@]13C 31160789 YYURFDVGAGACQP-HCUJOOSDSA-N 514.527 1.352 30 40 KDEB biogenic,in-vitro Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@H]1[C@@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]314)C2=O 100898643 KXNUPFFSGSRABD-VRNOUBCBSA-N 574.494 1.422 30 40 KDEB in-vitro CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 98046894 GELXKFBFGTWLNV-LJAQVGFWSA-N 582.679 1.758 30 40 KDEB COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@]3(O)[C@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CC[C@@H]4[C@]13C 100061279 SZIDPCXTWHHMAY-SGRRKZSSSA-N 516.543 1.063 30 40 KDEB biogenic,in-vitro CC(=O)O[C@H]1C[C@@H](O)[C@]23CO[C@H](O)[C@@]1(C)[C@H]2C[C@H](O)[C@@]1(C)[C@H]3C(=O)[C@@H](OC(C)=O)[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@@]321 1079930066 NAHTXVIXCMUDLF-YIIQZLPQSA-N 574.623 1.466 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N2CCOCC2)o1 408943181 FHAINZYXTZBXST-MZUBRCSQSA-N 543.577 1.637 30 40 KDEB COC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)OC 118922105 YMAOVCHJQQZOOI-OQEIBCQPSA-N 549.661 1.848 30 40 KDEB COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@@H](O)[C@H]1O)OC(=O)[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24 299817562 IRQXZTBHNKVIRL-CJIXNXMTSA-N 548.585 1.153 30 40 KDEB biogenic,in-vitro C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 12861915 VZZJSFVYWFBQAC-ZUBZWXKESA-N 532.634 1.661 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 85907125 AIHZHCQTJZXZEQ-ACUXFFDKSA-N 534.650 1.956 30 40 KDEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C/NCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@H]1C)C2=O 1547204215 UFCSWSIEXCTGEA-HPQLZNFZSA-N 646.118 1.933 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(OC)c1 9357342 IIBDESDQNISWGR-QFIPXVFZSA-N 516.572 1.941 30 40 KDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 38139771 VTZFKOGGRQFKRB-OAQYLSRUSA-N 531.543 1.840 30 40 KDEB O=C1CCN(c2c(F)c(F)nc(F)c2F)CCNC(=O)CCN(c2c(F)c(F)nc(F)c2F)CCN1 100090282 NGWLZDJGCYDSIM-UHFFFAOYSA-N 526.388 1.929 30 40 KDEB CO[C@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@H](O)C(C)=C[C@@H](C)[C@H]1O)C2=O 306146324 FQHAJOLMHIBHDX-CMACPVBESA-N 502.608 1.618 30 40 KDEB in-vitro C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC(N)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2282473 UJXCDJJAUGTCCT-UGUGFTGJSA-N 544.589 1.175 30 40 KDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nnc12 103126714 LPSMLHIYBMDUDL-UHFFFAOYSA-N 524.628 1.855 30 40 KDEB C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]2C[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 105154042 LABWQTNVUKYYIP-PAINCJLQSA-N 582.731 1.398 30 40 KDEB biogenic,in-vitro CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 118936591 UPBUGICUKQIKTJ-JGQQJUQXSA-N 502.604 1.725 30 40 KDEB in-man COC(=O)[C@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70698429 MGIVKUYJIOWVDB-JDYPISMNSA-N 589.682 1.248 30 40 KDEB biogenic C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046809 IUSRWIPQTAZYSB-LJAQVGFWSA-N 580.663 1.534 30 40 KDEB CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2[C@@H]3O[C@@H]3C=CC(=O)[C@](C)(O)C[C@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@H]3O)[C@H](C)C=CC(=O)O[C@@H]2C)[C@H]1OC 263600834 KLGADJPDTCIJLO-MYPROXRZSA-N 700.819 1.458 30 40 KDEB C=C1[C@H](O)[C@@]23CC[C@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 77257065 ONMAWHWGRYJWEX-OCSSFTTOSA-N 610.697 1.468 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=C1C(=O)Nc2ccccc21 408943490 FUIPQIBRJVLVMD-FPOVZHCZSA-N 509.519 1.529 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])c(O)cc1O 408953092 ONHHJKVOHDGGPO-CFKJCJOZSA-N 545.505 1.527 30 40 KDEB COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)N1CCOCC1 409193825 FPIWEBWIFKFLOD-ONUIUJJFSA-N 510.599 1.764 30 40 KDEB CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1 8836613 YTTRWITZPKOBGG-OAQYLSRUSA-N 503.577 1.831 30 40 KDEB Cc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1S(=O)(=O)N1CCOCC1 12486203 FFEWLUPDUUIYGG-UHFFFAOYSA-N 500.533 1.664 30 40 KDEB CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc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c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O 49601779 CBGLETFGTARBGG-KZXFHUAPSA-N 524.563 1.515 30 40 KDEB biogenic,in-vitro C=CCN1C(=O)NC(=O)[C@](Cc2ccc3c(c2)OCO3)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 217377208 NZNQLCQHUFXWBR-CUMRGQLISA-N 504.543 1.490 30 40 KDEB CC(=O)O[C@H]1[C@H]2[C@H]3[C@H](O)C(=O)[C@@H]4C[C@H]5O[C@H]5[C@@H](OC(C)=O)[C@@]4(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2[C@H]1[C@@]1(C)C(=C[C@@H]2C)OC(=O)[C@]1(C)O 2061000972 PTTJLTMUKRRHAT-YSSFGYHUSA-N 702.750 1.413 30 40 KDEB Cn1c(=O)c2c(nc(N/N=C/c3cc(I)cc(I)c3O)n2C)n(C)c1=O 102932266 AJKXSOFNTJRXEF-NGYBGAFCSA-N 580.124 1.332 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O 408946180 IFLTXZCXKFWJIS-BODWLTSJSA-N 610.649 1.223 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 70699351 SDQKOBBVHBDGSU-PVEXSHIASA-N 611.692 1.945 30 40 KDEB biogenic CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H](COC(=O)C(C)C)[C@H](O)[C@H]1OC(=O)C(C)C 253529660 KSNWZOGDNCZVEN-ATZBBJQQSA-N 706.823 1.917 30 40 KDEB biogenic,in-vitro CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCS(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)[C@@]12C 257198605 DEIWOTCKEMMQCU-SDTPJZISSA-N 623.684 1.769 30 40 KDEB CCOc1cc(Br)cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 6600349 AKPVWBDBWAAOFN-LPYMAVHISA-N 508.377 1.858 30 40 KDEB O=C(NCCO)c1cc[n+](C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc3c(c2)OCCO3)cc1 100466410 BVDFDQSBXRRJHU-NHFJDJAPSA-O 523.482 1.800 30 40 KDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 102510737 ZTPJQJYDHCRVEX-MRJHHRETSA-N 503.577 1.674 30 40 KDEB CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 253500815 NAHTXVIXCMUDLF-VEDZMAGJSA-N 574.623 1.466 30 40 KDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(=O)OC)cc1 408957286 SPSBYNACCXMPNK-DGCVPLBASA-N 556.572 1.759 30 40 KDEB N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CCN(C(=O)N5CCOCC5)CC4)cs3)n2)C1 585294452 RPMVYXWGSMUKAU-SFHVURJKSA-N 525.639 1.590 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 408952410 OBDJPPAGZMZEAC-SVRGBRSRSA-N 598.613 1.952 30 40 KDEB CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC 1548337541 WBPYTXDJUQJLPQ-PCRQPORHSA-N 916.112 1.834 30 40 KDEB O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21)ON1C(=O)CCC1=O 1775937710 GQCGVDZQAWQNHI-RLPLKTQASA-N 714.806 1.282 30 40 KDEB CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@@]5([C@H](O)CO)OCCC(=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@@H]5O 1534691078 RCKHNABQBNIFRB-DROZPZMISA-N 544.597 1.040 30 40 KDEB CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(CC(C)C)c3ccc(C)cc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 101098891 HICQIXWTNSAUJU-PCIYVZERSA-N 561.588 1.374 30 40 KDEB COC(=O)[C@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118922019 XZENBRVCUDCZHT-CMWOZXCLSA-N 587.666 1.456 30 40 KDEB CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253618277 DUIATCQAKMZOAD-HUIKBDJLSA-N 595.605 1.919 30 40 KDEB COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70698440 MGIVKUYJIOWVDB-RAKWLQEMSA-N 589.682 1.248 30 40 KDEB biogenic CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)[C@@H](O)C(=O)O 118921777 RVKXSEZVPIPQIO-GFPLQCRVSA-N 591.698 1.701 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-] 408952340 NYQANRWRZMRGOA-XQGAZVOYSA-N 611.656 1.867 30 40 KDEB Cc1cc(Nc2nc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 585294957 WLMQDVSIRMKPFO-LJQANCHMSA-N 539.666 1.898 30 40 KDEB COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@]1(O)CC(O)=C(C(N)=O)C(=O)[C@]1(O)C3=O 8585612 SUWQGLGDFGHZNH-SCXJKOOSSA-N 565.575 1.782 30 40 KDEB biogenic,in-vitro C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]3O[C@H]3CC[C@]4(C=O)[C@H]5CC=C6[C@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@@H]4C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 253389288 GGYFTLUVQMVCMN-RVRZIYBVSA-N 911.092 1.550 30 40 KDEB biogenic,in-vitro CC(C)C[C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@](CC(=O)O)(C(=O)O)O1 212621264 YTXSYWAKVMZICI-JLTOFOAXSA-N 517.127 1.543 30 40 KDEB COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@]3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CC[C@@H]4[C@]13C 958317948 SZIDPCXTWHHMAY-BWENNSHPSA-N 516.543 1.063 30 40 KDEB CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC 1529022429 WBPYTXDJUQJLPQ-CMRDRSKVSA-N 916.112 1.834 30 40 KDEB CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253534312 CSVNMGCNZRUZHN-FWPFJZFZSA-N 694.815 1.143 30 40 KDEB biogenic,in-vitro CCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCS)[C@H](OP(=O)(O)O)[C@@H]1O 2061001070 XJJGEJQIQSFYNZ-RKCUVAHDSA-N 921.794 1.832 30 40 KDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCN1CCNCC1 118920422 AHCUOEYUUXXBRS-QBRHEHFTSA-N 573.731 1.134 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\[C@@H]1C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O 408959200 YSMHTJIEQKVEMF-GWPJQSFNSA-N 638.703 1.840 30 40 KDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccc(Br)cc31)n2C[C@@H](O)COc1ccccc1 97958961 SRSUZOAZAVJOLG-CYBMUJFWSA-N 554.361 1.394 30 40 KDEB CCCCN1C(=O)/C(=N\O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 101098899 MIKMJPORDZACJY-GNEVAVEXSA-N 561.588 1.519 30 40 KDEB CCCCCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O1 225402225 BRLXWEGCLDQJEL-DHOGGLDSSA-N 874.090 1.668 30 40 KDEB biogenic,in-vitro CCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@H]1OCCO 8445713 HMFKFHLTUCJZJO-JMQONQOQSA-N 522.676 1.998 30 40 KDEB endogenous,world CN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 102579022 CQWGNDCROSGNJP-PWBNPAGMSA-N 519.554 1.732 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O 70692243 SACMVAKZDXPVPG-XPXUCPKLSA-N 573.639 1.367 30 40 KDEB biogenic C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70697772 INQIXVVMORTGSU-ZHHGCIKJSA-N 563.644 1.063 30 40 KDEB biogenic C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046871 SKFRFTFIIOWVII-GDLZYMKVSA-N 580.663 1.534 30 40 KDEB C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3ccccn3c2=O)SC1=S 9380061 GJRILTQOLRBYRG-WMJYUBJYSA-N 513.601 1.340 30 40 KDEB CC(C)=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@]23C)O1 514287972 UQKQSTXKJGBRSV-SBRGCYQWSA-N 790.944 1.596 30 40 KDEB biogenic,in-vitro CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@]12C(=O)N(C)c1ccccc12 101027192 NSFCCRYEYPECMX-MHZLTWQESA-N 538.626 1.742 30 40 KDEB COC(=O)/C(=N/Nc1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)/C(=N/Nc1ccc(C)cc1)C(=O)OC 97983216 UJCQVTWYTYZMCI-ZFQRDYFNSA-N 524.577 1.588 30 40 KDEB CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@H](O)C(=O)O 118921778 FDGAMRAWLJULKY-TVVBALSXSA-N 589.682 1.477 30 40 KDEB CCCCCCCCC[C@@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@@H](O)[C@@H]1C 2332242317 AQLIJXGLJIEIPX-RTZBJUBJSA-N 599.766 1.740 30 40 KDEB CC(C)CN(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12863282 DYPQVRUMNDOIBY-KRWDZBQOSA-N 526.594 1.986 30 40 KDEB CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](C(=O)O)[C@H](C)O 217343791 JFLGWYQHQKEMMN-WFEFMCFMSA-N 662.777 1.204 30 40 KDEB CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 118931298 PQZVBIJEPVKNOZ-WRSVRYMGSA-N 504.620 1.709 30 40 KDEB biogenic,in-vitro C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CCC1=CCOC1=O 253532314 TZPGGHIYBMWPBI-HEQDEPNLSA-N 566.644 1.871 30 40 KDEB biogenic,in-vitro CO[C@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](O)C(C)=C[C@H](C)[C@H]1O)C2=O 306146326 FQHAJOLMHIBHDX-MKXWIYDESA-N 502.608 1.618 30 40 KDEB in-vitro CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102884010 XEZWKNNSBNMUBJ-MOBKVPTQSA-N 544.586 1.599 30 40 KDEB CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 98046789 GLOWWASZIPBLGX-MHZLTWQESA-N 540.642 1.988 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc([N+](=O)[O-])o1 408946271 ILIYTHWLSGFTPL-YHTQYMMHSA-N 503.468 1.708 30 40 KDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H]3[C@@H](COS(=O)(=O)c4ccc(C)cc4)OCO[C@H]23)cc1 85569086 GDTIUDCPGLAYJW-ZDNVTZCJSA-N 514.574 1.897 30 40 KDEB C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]3O[C@H]3CC[C@@]4(C=O)[C@H](CC[C@]5(C)[C@H]4CC=C4[C@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]45C)C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 253389286 GGYFTLUVQMVCMN-DMDREVEMSA-N 911.092 1.550 30 40 KDEB biogenic,in-vitro COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc3C2=O)cc(OC)c1OC 8876813 LLBJCKPMQRGFSF-CVBXNJQQSA-N 501.444 1.752 30 40 KDEB biogenic Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@@H]1[C@@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@@]341)C2=O 100898645 KXNUPFFSGSRABD-DNUQFKRSSA-N 574.494 1.422 30 40 KDEB in-vitro CC[C@H](NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N[C@H](CC)C(=O)O)ccc1-2)C(=O)O 102415299 HLCCBGCVUHZZLU-HDICACEKSA-N 525.561 1.177 30 40 KDEB CCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 252448911 UQWVGKMOTKDFJB-JQJQKMAFSA-N 547.561 1.128 30 40 KDEB Oc1c(Br)cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1Br 8872057 ABBKTIUGXAVZBT-UFFVCSGVSA-N 559.219 1.927 30 40 KDEB COc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)cc1 16742416 DQGCNRSQNHRUOH-HSZRJFAPSA-N 529.615 1.856 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](C)C(=O)O 217343701 IDJSATHWBOPJSV-LXLHPIBRSA-N 632.751 1.843 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(=O)OC)cc1 408951804 NLLASKYHFFPBRB-LUYSVCNXSA-N 526.546 1.994 30 40 KDEB CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@H]1OC 1529022430 WBPYTXDJUQJLPQ-GGKWAQIBSA-N 916.112 1.834 30 40 KDEB C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 70692083 WOUOTTYQWSFPBE-DISKYHEGSA-N 531.602 1.910 30 40 KDEB biogenic Cn1/c(=N/N=C2c3cc(S(=O)(=O)NCCO)ccc3-c3ccc(S(=O)(=O)NCCO)cc32)sc2ccccc21 97981084 XKJVHEADYHSYEK-GNVQSUKOSA-N 587.705 1.115 30 40 KDEB CCCN1C(=O)/C(=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 245241948 UQWVGKMOTKDFJB-JFRHUAEPSA-N 547.561 1.128 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])c(O)cc1O 408953102 ONHHJKVOHDGGPO-PMORDNPLSA-N 545.505 1.527 30 40 KDEB CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(CCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 102327839 JJCHCJFAUGZFAP-RAENWLFYSA-N 625.631 1.797 30 40 KDEB N#Cc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](n5cc(CN6CCOCC6)nn5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 253408076 XCLMCBJKMVVPBE-KBXBXOKJSA-N 654.772 1.996 30 40 KDEB COC1=C(N)C(=O)C2=C(CC[C@H](c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)N2)C1=O 1708245 SQYHNFNEPRVUKC-GFCCVEGCSA-N 510.503 1.707 30 40 KDEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 9046706 BNPXEZLNLSOQSA-MOBKVPTQSA-N 517.604 1.982 30 40 KDEB CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O 67911270 ZMCWALAQRPULMT-UHFFFAOYSA-N 575.660 1.048 30 40 KDEB biogenic,in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(=O)OC)cc1 408957283 SPSBYNACCXMPNK-AFTKLGJUSA-N 556.572 1.759 30 40 KDEB COC(=O)[C@@]12OC[C@]34[C@H]1[C@H](OC(=O)/C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@H](O)[C@@H]2O 59364561 IRQXZTBHNKVIRL-SSTODBOOSA-N 548.585 1.153 30 40 KDEB CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](N)C(N)=O)C(=O)O)C(=O)O 8214683 TUNXCNXMSJZNPO-XSDIEEQYSA-N 571.716 1.314 30 40 KDEB CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 102327861 DUIATCQAKMZOAD-GIJUPJSPSA-N 595.605 1.919 30 40 KDEB CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](C(=O)O)[C@@H](C)O 150344822 JFLGWYQHQKEMMN-AEATXOSWSA-N 662.777 1.204 30 40 KDEB COc1ccc(-c2cc3c(s2)CN(CN(C)c2ncc(C(=O)NO)cn2)CN3N2CCOCC2)cn1 95930189 VBVJGMWTZJRLKJ-UHFFFAOYSA-N 512.596 1.648 30 40 KDEB COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 252679814 RNKPFHSABYHPJW-LKKLFOBWSA-N 586.686 1.209 30 40 KDEB biogenic COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 57677357 HUDHPOXZMUHYAB-UKVCPTRWSA-N 542.541 1.290 30 40 KDEB in-vitro C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O 70707761 QBILRDAMJUPXCX-PYRINQJKSA-N 534.646 1.779 30 40 KDEB biogenic CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 98046786 DYOZHWMSIRUWAC-GDLZYMKVSA-N 582.679 1.758 30 40 KDEB O=C(CCS)NCCCOCCOCCOCCCC(=O)NCCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 98175189 FAIGSKRMFJUKFU-XQBPLPMBSA-N 534.745 1.095 30 40 KDEB C/C=C1\[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@@H]2/C=C/C(C)=O)N3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1077996768 WJIXKXVKQDQVFT-IENXNUSQSA-N 510.587 1.320 30 40 KDEB biogenic COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(COC(C)=O)[C@H]3[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)OC=C[C@@H]23)cc1 95100309 FBNTWYRHFFAGJX-WWKYGOTOSA-N 706.650 1.137 30 40 KDEB COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)ccc3C2=O)cc(OC)c1OC 8876746 ZAECPEXIJGZUAX-OWFUZHBCSA-N 500.460 1.152 30 40 KDEB biogenic CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2[C@@H]3O[C@@H]3C=CC(=O)[C@](C)(O)C[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@H]3O)[C@H](C)C=CC(=O)O[C@@H]2C)[C@H]1OC 263600835 KLGADJPDTCIJLO-XJRFDPIPSA-N 700.819 1.458 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OC)c(O)c1 408944021 GBAZORKEJFVQEP-XUTDVYSRSA-N 514.535 1.921 30 40 KDEB C/C=C1\[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@H]2/C=C/C(C)=O)N3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1077996769 WJIXKXVKQDQVFT-JEIYJCQPSA-N 510.587 1.320 30 40 KDEB biogenic CCCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 107601316 MIKMJPORDZACJY-MJFUGACUSA-N 561.588 1.519 30 40 KDEB O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1=O 725325691 IBETWWKNNXABHK-FZNHDDJXSA-N 891.018 1.349 30 40 KDEB NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 2316596 GMOVSADDUYFCRH-UHFFFAOYSA-N 503.347 1.380 30 40 KDEB CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C 26467328 LUTPIRPNUNHFEV-MBMCFSISSA-N 652.690 1.863 30 40 KDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O 118926415 JAXNGXDDJMTFDU-QYYKCCKESA-N 575.655 1.159 30 40 KDEB Cc1ccc(S(=O)(=O)OCCOCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 1777699078 PDJTUNUXHWLYAY-LJQANCHMSA-N 515.544 1.230 30 40 KDEB CSc1nc(O)c(/N=C(/C)C(C)=O)c(N[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 104277290 UDNQFLXWXYNSSF-WGMTVZPKSA-N 570.577 1.081 30 40 KDEB COC(=O)c1ccc(I)cc1S(=O)(=O)/N=C(\O)Nc1nc(C)nc(OC)n1 2526773 VWGAYSCWLXQJBQ-UHFFFAOYSA-N 507.266 1.295 30 40 KDEB biogenic,in-vitro CN(C)c1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C\c3ccc(N(C)C)cc3)CC2)cc1 38796252 DJMATXVVJBEHPV-MFYXSQMNSA-N 526.740 1.562 30 40 KDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O 97968048 GYACFQFRMFWJAG-WENBPLFZSA-N 534.573 1.589 30 40 KDEB COc1cc(/C=N/NC2=c3ccccc3=NC2=O)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 97980691 DJNOKOMSPAQRQY-OKCVXOCRSA-N 538.564 1.402 30 40 KDEB C=CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3 104131012 WVMKVFSEYBEAES-UHFFFAOYSA-N 528.587 1.882 30 40 KDEB CC(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](C)C=C3OC(=O)[C@](C)(O)[C@]32C)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H]([C@H](O)C(=O)[C@@H]4C[C@H]5O[C@H]5[C@@H](OC(C)=O)[C@]43C)[C@@H]12 1857788394 PTTJLTMUKRRHAT-VBFJCJOMSA-N 702.750 1.413 30 40 KDEB CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C=C(C(C)=O)C(C)=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496324 BPTAOHLPWUOFGS-QJEZIUSSSA-N 534.514 1.710 30 40 KDEB COc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 5536867 VRHDUSRUIQLXLE-JHVSNHCVSA-N 500.573 1.892 30 40 KDEB C[C@@H](O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 70697786 INQIXVVMORTGSU-JLFHNEJMSA-N 563.644 1.063 30 40 KDEB biogenic CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](CCC(N)=O)C(=O)O 150344953 OIKRAKPYDRLIKA-MGXJLWBLSA-N 689.803 1.088 30 40 KDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O 70692301 BTDCLMSOBQHKFV-HAQKLIRRSA-N 574.671 1.977 30 40 KDEB biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-] 408952333 NYQANRWRZMRGOA-AVMFPXLXSA-N 611.656 1.867 30 40 KDEB CSCC[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 79216809 LXGZVGMIWXLECK-GBJFMVSDSA-N 664.818 1.940 30 40 KDEB biogenic CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CCC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O 958317960 NCIFOYWXXVLKQO-JWGDQXLGSA-N 546.613 1.503 30 40 KDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(=O)O)cc1 408943203 FIMGPNVYIMOMGZ-GKIICUKPSA-N 512.519 1.905 30 40 KDEB CC(=O)OC[C@@H]1O[C@@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540543 JUYTXQUQJZLUEY-KWLWEVDOSA-N 520.520 1.107 30 40 KDEB CCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 107601302 UQWVGKMOTKDFJB-GPAKBFSISA-N 547.561 1.128 30 40 KDEB Cc1ccccc1-n1c(=O)/c(=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)N1CCN(C)CC1 102962995 PWVLMPWMTMCYSJ-VOBFKNOGSA-N 558.664 1.993 30 40 KDEB COc1ccc(-c2c3c(n([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 5536873 VRHDUSRUIQLXLE-GWASBTCASA-N 500.573 1.892 30 40 KDEB COC(=O)/C(C)=C/C=C/[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C\[C@H](C)[C@@H](O)[C@H](C[C@@H](C)CC1=C(N)C(=O)C=C(N)C1=O)OC 104190319 RSEUDHKDKIAVEF-IURGBLEQSA-N 577.675 1.723 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1C(=O)O 408951924 NOUSXXHCNNCZJN-ICCTUEEJSA-N 512.519 1.905 30 40 KDEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 102865770 ZDIQZBKXCUTQEL-HOGKFDNTSA-N 547.655 1.523 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 408959048 YCFTXHDLOIIAJV-XWZWIFNASA-N 574.503 1.729 30 40 KDEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12 9374990 XDOWPLQYSBOJLA-RUZDIDTESA-N 513.572 1.682 30 40 KDEB N#CCCOCN(COCCC#N)c1nc(N(COCCC#N)COCCC#N)nc(N(COCCC#N)COCCC#N)n1 5553849 QPPVOZIPANFXOL-UHFFFAOYSA-N 624.663 1.617 30 40 KDEB O=[N+]([O-])c1cc/c(=N/N=C2C(=N\N=c3/ccc([N+](=O)[O-])c[nH]3)\C=C(S(=O)(=O)O)c3ccccc3\2)[nH]c1 18282978 DSWXTZOKTQVAPL-JKESBKQOSA-N 510.448 1.663 30 40 KDEB CNc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)/C(=N/OC)c4csc(N)c4)[C@@H]3SC2)s1 100529337 WLSNXIXPZQMDEO-XGBUMPDTSA-N 541.662 1.105 30 40 KDEB COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc3C2=O)cc(OC)c1OC 8876780 ZAECPEXIJGZUAX-XPYBEWACSA-N 500.460 1.152 30 40 KDEB biogenic C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O 70691662 QITDIWRKOXBKAM-ZAFSJQLXSA-N 534.646 1.635 30 40 KDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O 408946184 IFLTXZCXKFWJIS-KVKFLBFXSA-N 610.649 1.223 30 40 KDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)NCCc3nc(C)no3)C[C@H]1C)C2=O 604405544 PUYHJUYQGOLXJI-BGJPBQGDSA-N 504.927 1.804 30 40 KDEB biogenic C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 98046810 IUSRWIPQTAZYSB-GDLZYMKVSA-N 580.663 1.534 30 40 KDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O)c(OC)c1 408946286 IMGHXXLTIGEEPY-JDUYEFSYSA-N 514.535 1.921 30 40 KDEB CC(=O)N[C@@H]1[C@@H](O/N=C2\C(=O)N(CCOc3ccccc3)c3ccccc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 101098923 KFONTIKHSXOYMM-OQYOJOALSA-N 611.604 1.489 30 40 KDEB CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)CO[P@@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O 299817163 ISABAHOXJQMRQU-FRDVSSODSA-N 907.907 1.422 30 40 KDEB in-vitro C=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cccc(OC)c4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534613721 WYWQVFOMMUGFJV-WPYKKVEZSA-N 516.620 1.274 30 40 KDEB C=CCN1C(=O)NC(=O)[C@](Cc2ccc3c(c2)OCO3)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 2139529 NZNQLCQHUFXWBR-KFDHSVMUSA-N 504.543 1.490 30 40 KDEB biogenic C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 49889197 ONMAWHWGRYJWEX-LNQSNDDKSA-N 610.697 1.468 30 40 KDEB biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(N)=O)C(=O)O 70692302 BTDCLMSOBQHKFV-JUQIERFQSA-N 574.671 1.977 30 40 KDEB biogenic CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O)OC(=O)CCCCCCC 150343815 XLNCEHRXXWQMPK-PSDMEASCSA-N 746.570 1.717 30 40 KDEB COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1OCc1ccccc1 8964834 DKTLXRGFGHOKLO-GPISRHIDSA-N 521.534 1.054 30 40 KDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)O 70692242 SACMVAKZDXPVPG-PNHCHRGVSA-N 573.639 1.367 30 40 KDEB biogenic CSCC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)N1C(=O)c2ccccc2C1=O 16044386 IFDBRGMZMIETAQ-FQEVSTJZSA-N 512.613 1.809 30 40 KDEB CCOC(=O)/C(CCC(=O)O)=N\Nc1cc(N/N=C(\CCC(=O)O)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-] 59662129 GHRXPMDSPDZGMC-ZCJKAFFOSA-N 540.442 1.895 30 40 KDEB CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 102599895 KVRKWIVBGMFLRE-PWBNPAGMSA-N 519.554 1.732 30 40 KDEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 100874641 KSYCFIDVYWXGAZ-LNVKXUELSA-N 522.630 1.298 30 40 KDEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 70672689 RNKPFHSABYHPJW-UIOTWFBWSA-N 586.686 1.209 30 40 KDEB CC(C)=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 514287969 UQKQSTXKJGBRSV-DZPOTOGESA-N 790.944 1.596 30 40 KDEB biogenic,in-vitro CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C 60183305 PYLRKBRNWXMGSG-ZBLRZMEKSA-N 597.746 1.641 30 40 KDEB in-vitro CS(=O)(=O)O[C@@H]1CO[C@H](c2ccccc2)O[C@@H]1[C@H]1O[C@H](c2ccccc2)OC[C@H]1OS(C)(=O)=O 86026381 YGOPSNHHGKAASZ-OGVIVNNGSA-N 514.574 1.904 30 40 KDEB C=CCN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O 224452266 WCVVOSRRPMRALX-UHFFFAOYSA-N 523.633 1.468 30 40 KDEB